[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid

C41H42N10O6S3 — CID 159470302

IUPAC[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid
SMILESCC(C)(C#N)c1cc(/C=C/c2ccc(OS(N)(=O)=O)cc2)cc(Cn2cncn2)c1.CC(C)(C#N)c1cc(CSc2ccc(NS(=O)(=O)O)cc2)cc(Cn2cncn2)c1
InChIInChI=1S/C21H21N5O3S.C20H21N5O3S2/c1-21(2,13-22)19-10-17(9-18(11-19)12-26-15-24-14-25-26)4-3-16-5-7-20(8-6-16)29-30(23,27)28;1-20(2,12-21)17-8-15(10-25-14-22-13-23-25)7-16(9-17)11-29-19-5-3-18(4-6-19)24-30(26,27)28/h3-11,14-15H,12H2,1-2H3,(H2,23,27,28);3-9,13-14,24H,10-11H2,1-2H3,(H,26,27,28)/b4-3+;
InChIKeyLVSGHCQKFGBHEO-BJILWQEISA-N
MW867.05 g/mol
LogP6.51
Rot. Bonds15

About [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid

[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid (PubChem CID 159470302) has the molecular formula C41H42N10O6S3 and a molecular weight of 867.05 g/mol. Its IUPAC name is [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid
PubChem CID159470302
Molecular FormulaC41H42N10O6S3
Molecular Weight867.05 g/mol
Exact Mass866.25
IUPAC Name[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid
SMILESCC(C)(C#N)c1cc(/C=C/c2ccc(OS(N)(=O)=O)cc2)cc(Cn2cncn2)c1.CC(C)(C#N)c1cc(CSc2ccc(NS(=O)(=O)O)cc2)cc(Cn2cncn2)c1
InChIInChI=1S/C21H21N5O3S.C20H21N5O3S2/c1-21(2,13-22)19-10-17(9-18(11-19)12-26-15-24-14-25-26)4-3-16-5-7-20(8-6-16)29-30(23,27)28;1-20(2,12-21)17-8-15(10-25-14-22-13-23-25)7-16(9-17)11-29-19-5-3-18(4-6-19)24-30(26,27)28/h3-11,14-15H,12H2,1-2H3,(H2,23,27,28);3-9,13-14,24H,10-11H2,1-2H3,(H,26,27,28)/b4-3+;
InChIKeyLVSGHCQKFGBHEO-BJILWQEISA-N
XLogP6.51
TPSA244.79 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.05
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid with MolForge

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Related Compounds

[4-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenoxy]phenyl] sulfamate
CID 122191592
calcium 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 11588025
2-[3-(cyanomethyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 19349416
[4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 11581191
[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid
CID 58120149
[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate
CID 162357919
1-[[3-(3-chloro-4-phenylmethoxyphenyl)phenyl]methyl]-1,2,4-triazole;4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;[2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;[2-chloro-4-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl] sulfamate;1-[[3-(6-methoxynaphthalen-2-yl)phenyl]methyl]-1,2,4-triazole;4-naphthalen-2-yl-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 162111426
3-(4-methoxyphenyl)sulfanyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 31959778
2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 50842138
tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103818434
2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-yloxymethyl)phenyl]-2-methylpropanenitrile;formonitrile
CID 143758636
2-chloro-4-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenol
CID 59403263

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid?
The IUPAC name of [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid (CID 159470302) is [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid is CC(C)(C#N)c1cc(/C=C/c2ccc(OS(N)(=O)=O)cc2)cc(Cn2cncn2)c1.CC(C)(C#N)c1cc(CSc2ccc(NS(=O)(=O)O)cc2)cc(Cn2cncn2)c1.
What is the InChIKey of [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid?
The InChIKey is LVSGHCQKFGBHEO-BJILWQEISA-N. The full InChI is InChI=1S/C21H21N5O3S.C20H21N5O3S2/c1-21(2,13-22)19-10-17(9-18(11-19)12-26-15-24-14-25-26)4-3-16-5-7-20(8-6-16)29-30(23,27)28;1-20(2,12-21)17-8-15(10-25-14-22-13-23-25)7-16(9-17)11-29-19-5-3-18(4-6-19)24-30(26,27)28/h3-11,14-15H,12H2,1-2H3,(H2,23,27,28);3-9,13-14,24H,10-11H2,1-2H3,(H,26,27,28)/b4-3+;.
What are the key properties of [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid?
[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid has a molecular weight of 867.05 g/mol, XLogP of 6.51, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate;[4-[[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]methylsulfanyl]phenyl]sulfamic acid is sourced from PubChem (CID 159470302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).