1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile

C14H21N5S — CID 79650139

IUPAC1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Sc2nnc3n2CCCCC3)C1
InChIInChI=1S/C14H21N5S/c1-16-14(10-15)7-6-11(9-14)20-13-18-17-12-5-3-2-4-8-19(12)13/h11,16H,2-9H2,1H3
InChIKeyALDOJTYAZBLRKR-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.13
Rot. Bonds3

About 1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile

1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile (PubChem CID 79650139) has the molecular formula C14H21N5S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile
PubChem CID79650139
Molecular FormulaC14H21N5S
Molecular Weight291.42 g/mol
Exact Mass291.15
IUPAC Name1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Sc2nnc3n2CCCCC3)C1
InChIInChI=1S/C14H21N5S/c1-16-14(10-15)7-6-11(9-14)20-13-18-17-12-5-3-2-4-8-19(12)13/h11,16H,2-9H2,1H3
InChIKeyALDOJTYAZBLRKR-UHFFFAOYSA-N
XLogP2.13
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyanocyclohexyl)-N-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877615
3-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 60626199
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-one
CID 43413561
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(methylamino)cyclohexane-1-carbonitrile
CID 79635948
3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649672
2-methyl-N-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentan-1-amine
CID 64904936
1-(methylamino)-3-(2-methylpropylsulfanyl)cyclopentane-1-carbonitrile
CID 79649504
1-(cyclopropylamino)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
CID 79637088
(2S)-N-(methylcarbamoyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877107
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 102727930
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopropan-1-amine
CID 65465834
5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 80882452

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile?
The IUPAC name of 1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile (CID 79650139) is 1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile is CNC1(C#N)CCC(Sc2nnc3n2CCCCC3)C1.
What is the InChIKey of 1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile?
The InChIKey is ALDOJTYAZBLRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S/c1-16-14(10-15)7-6-11(9-14)20-13-18-17-12-5-3-2-4-8-19(12)13/h11,16H,2-9H2,1H3.
What are the key properties of 1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile?
1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile has a molecular weight of 291.42 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79650139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).