1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide

C15H21N5OS — CID 98956668

IUPAC1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NCCc2n[nH]c(=S)n2C2CC2)CCCCC1
InChIInChI=1S/C15H21N5OS/c16-10-15(7-2-1-3-8-15)13(21)17-9-6-12-18-19-14(22)20(12)11-4-5-11/h11H,1-9H2,(H,17,21)(H,19,22)
InChIKeyDSQPYYNMRDFBLT-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.41
Rot. Bonds5

About 1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide

1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 98956668) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID98956668
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide
SMILESN#CC1(C(=O)NCCc2n[nH]c(=S)n2C2CC2)CCCCC1
InChIInChI=1S/C15H21N5OS/c16-10-15(7-2-1-3-8-15)13(21)17-9-6-12-18-19-14(22)20(12)11-4-5-11/h11H,1-9H2,(H,17,21)(H,19,22)
InChIKeyDSQPYYNMRDFBLT-UHFFFAOYSA-N
XLogP2.41
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide
CID 99812071
(2R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide
CID 95179177
1-cyano-N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]cyclopentane-1-carboxamide
CID 60557188
tert-butyl (3aS,6aS)-3a-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 100658599
1-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 64531164
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,6-dimethylpyridine-3-carboxamide
CID 95179171
N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 95179165
4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione
CID 83892612
1-(4-bromophenyl)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 56537632
1-cyano-N-[2-(1-methylpyrazol-4-yl)ethyl]cycloheptane-1-carboxamide
CID 80682385
trans-(1S,2S)-2-(2-chlorophenyl)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 95179182
1-cyano-N-[2-(cyclopenten-1-yl)ethyl]cyclohexane-1-carboxamide
CID 113330028

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide (CID 98956668) is 1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide is N#CC1(C(=O)NCCc2n[nH]c(=S)n2C2CC2)CCCCC1.
What is the InChIKey of 1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is DSQPYYNMRDFBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c16-10-15(7-2-1-3-8-15)13(21)17-9-6-12-18-19-14(22)20(12)11-4-5-11/h11H,1-9H2,(H,17,21)(H,19,22).
What are the key properties of 1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide?
1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 319.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 98956668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).