N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H27N5O2S — CID 2999630

IUPACN-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C22H27N5O2S/c1-4-14-27-19(17-8-10-18(29-3)11-9-17)25-26-21(27)30-16(2)20(28)24-22(15-23)12-6-5-7-13-22/h4,8-11,16H,1,5-7,12-14H2,2-3H3,(H,24,28)
InChIKeyVVPVYVWYHMUJEO-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.96
Rot. Bonds8

About N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2999630) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2999630
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C22H27N5O2S/c1-4-14-27-19(17-8-10-18(29-3)11-9-17)25-26-21(27)30-16(2)20(28)24-22(15-23)12-6-5-7-13-22/h4,8-11,16H,1,5-7,12-14H2,2-3H3,(H,24,28)
InChIKeyVVPVYVWYHMUJEO-UHFFFAOYSA-N
XLogP3.96
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
N-cyclopropyl-2-{[4-ethyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2519964
2-[5-(4-Methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-pyrrolidin-1-yl-ethanone
CID 4826240
2-[5-(4-Methoxy-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 655531
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
N-Cyclohexyl-2-[4-ethyl-5-(4-methoxy-benzyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 651653
3-(benzylsulfanyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662589
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methylcyclohexyl)acetamide
CID 665003
2-((5-(4-methoxyphenyl)-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 726825
3-(4-methoxyphenyl)-5-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1,2,4-oxadiazole
CID 1253767
N-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1260661
{[4-benzyl-5-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
CID 2219933

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2999630) is N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccc(OC)cc1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is VVPVYVWYHMUJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-4-14-27-19(17-8-10-18(29-3)11-9-17)25-26-21(27)30-16(2)20(28)24-22(15-23)12-6-5-7-13-22/h4,8-11,16H,1,5-7,12-14H2,2-3H3,(H,24,28).
What are the key properties of N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 425.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2999630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).