1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile

C12H17N5S — CID 79636630

IUPAC1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile
SMILESN#CC1(NC2CC2)CCCC(Sc2ncn[nH]2)C1
InChIInChI=1S/C12H17N5S/c13-7-12(16-9-3-4-9)5-1-2-10(6-12)18-11-14-8-15-17-11/h8-10,16H,1-6H2,(H,14,15,17)
InChIKeyQTEVAEMCYBZGCB-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.85
Rot. Bonds4

About 1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile

1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile (PubChem CID 79636630) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile
PubChem CID79636630
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile
SMILESN#CC1(NC2CC2)CCCC(Sc2ncn[nH]2)C1
InChIInChI=1S/C12H17N5S/c13-7-12(16-9-3-4-9)5-1-2-10(6-12)18-11-14-8-15-17-11/h8-10,16H,1-6H2,(H,14,15,17)
InChIKeyQTEVAEMCYBZGCB-UHFFFAOYSA-N
XLogP1.85
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile (CID 79636630) is 1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile is N#CC1(NC2CC2)CCCC(Sc2ncn[nH]2)C1.
What is the InChIKey of 1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile?
The InChIKey is QTEVAEMCYBZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c13-7-12(16-9-3-4-9)5-1-2-10(6-12)18-11-14-8-15-17-11/h8-10,16H,1-6H2,(H,14,15,17).
What are the key properties of 1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile?
1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile has a molecular weight of 263.37 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).