1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile

C11H17N5S — CID 79636479

IUPAC1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Sc2n[nH]c(C)n2)C1
InChIInChI=1S/C11H17N5S/c1-8-14-10(16-15-8)17-9-4-3-5-11(6-9,7-12)13-2/h9,13H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyNGUSDWSFDHAPJY-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.63
Rot. Bonds3

About 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile

1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile (PubChem CID 79636479) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
PubChem CID79636479
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Sc2n[nH]c(C)n2)C1
InChIInChI=1S/C11H17N5S/c1-8-14-10(16-15-8)17-9-4-3-5-11(6-9,7-12)13-2/h9,13H,3-6H2,1-2H3,(H,14,15,16)
InChIKeyNGUSDWSFDHAPJY-UHFFFAOYSA-N
XLogP1.63
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649601
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile
CID 79635948
1-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanylcyclohexane-1-carbonitrile
CID 79636794
1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide
CID 79635303
3-(1,3-benzothiazol-2-ylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79635939
1-(methylamino)-3-(1-methyltetrazol-5-yl)sulfanylcyclohexane-1-carbonitrile
CID 79637008
1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 79633892
1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 79650632
N-methyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentan-1-amine
CID 64722683
1-(propylamino)-3-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
CID 79636245
3-(3-hydroxypropylsulfanyl)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79636335
1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79650139

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile (CID 79636479) is 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile is CNC1(C#N)CCCC(Sc2n[nH]c(C)n2)C1.
What is the InChIKey of 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
The InChIKey is NGUSDWSFDHAPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-8-14-10(16-15-8)17-9-4-3-5-11(6-9,7-12)13-2/h9,13H,3-6H2,1-2H3,(H,14,15,16).
What are the key properties of 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile?
1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile has a molecular weight of 251.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79636479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).