N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide

C20H22Cl2N4OS2 — CID 2958279

IUPACN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C20H22Cl2N4OS2/c1-12(2)9-16(23-19(27)17-5-4-8-28-17)18-24-25-20(26(18)3)29-11-13-6-7-14(21)15(22)10-13/h4-8,10,12,16H,9,11H2,1-3H3,(H,23,27)
InChIKeyIINLKQSIESSNOI-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.99
Rot. Bonds8

About N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide

N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide (PubChem CID 2958279) has the molecular formula C20H22Cl2N4OS2 and a molecular weight of 469.46 g/mol. Its IUPAC name is N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide
PubChem CID2958279
Molecular FormulaC20H22Cl2N4OS2
Molecular Weight469.46 g/mol
Exact Mass468.06
IUPAC NameN-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide
SMILESCC(C)CC(NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C20H22Cl2N4OS2/c1-12(2)9-16(23-19(27)17-5-4-8-28-17)18-24-25-20(26(18)3)29-11-13-6-7-14(21)15(22)10-13/h4-8,10,12,16H,9,11H2,1-3H3,(H,23,27)
InChIKeyIINLKQSIESSNOI-UHFFFAOYSA-N
XLogP5.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{[5-({2-[(5-chloro-2-methylphenyl)amino]-2-oxoethyl}thio)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide
CID 2214229
N-(2-{5-[(3,4-dichlorobenzyl)thio]-4-ethyl-4H-1,2,4-triazol-3-yl}ethyl)-4-methylbenzamide
CID 2213734
3,4-dichloro-N-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2224203
N-[2-(4-allyl-5-{[2-(4-chlorophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2233849
N-({4-allyl-5-[(2,4-dichlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-thiophenecarboxamide
CID 2958781
4-chloro-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497700
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497736
4-chloro-N-[1-(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 6497696
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497731
N-[2-(4-chlorophenyl)ethyl]-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2091546
N-{[4-ethyl-5-({2-oxo-2-[(2-phenylethyl)amino]ethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-thiophenecarboxamide
CID 2213806
N-(1-{5-[(2,4-dichlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-thiophenecarboxamide
CID 2958281

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide (CID 2958279) is N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide is CC(C)CC(NC(=O)c1cccs1)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C.
What is the InChIKey of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide?
The InChIKey is IINLKQSIESSNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4OS2/c1-12(2)9-16(23-19(27)17-5-4-8-28-17)18-24-25-20(26(18)3)29-11-13-6-7-14(21)15(22)10-13/h4-8,10,12,16H,9,11H2,1-3H3,(H,23,27).
What are the key properties of N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide?
N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]thiophene-2-carboxamide is sourced from PubChem (CID 2958279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).