(2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H25N5OS — CID 8724167

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1C1CC1
InChIInChI=1S/C17H25N5OS/c1-3-22-14(13-7-8-13)20-21-16(22)24-12(2)15(23)19-17(11-18)9-5-4-6-10-17/h12-13H,3-10H2,1-2H3,(H,19,23)/t12-/m0/s1
InChIKeyJEOQDGKPKSLYBK-LBPRGKRZSA-N
MW347.49 g/mol
LogP3.00
Rot. Bonds6

About (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8724167) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8724167
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1C1CC1
InChIInChI=1S/C17H25N5OS/c1-3-22-14(13-7-8-13)20-21-16(22)24-12(2)15(23)19-17(11-18)9-5-4-6-10-17/h12-13H,3-10H2,1-2H3,(H,19,23)/t12-/m0/s1
InChIKeyJEOQDGKPKSLYBK-LBPRGKRZSA-N
XLogP3.00
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

N-(1-cyanocyclopentyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8724118
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378100
(2S)-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 865741
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932492
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 17463382
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(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
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(2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7739620
(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168972
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8959812
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816748
N-(1-cyanocycloheptyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8724167) is (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1C1CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is JEOQDGKPKSLYBK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-3-22-14(13-7-8-13)20-21-16(22)24-12(2)15(23)19-17(11-18)9-5-4-6-10-17/h12-13H,3-10H2,1-2H3,(H,19,23)/t12-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 347.49 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8724167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).