3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C12H19N5S — CID 79650379

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Sc2nncn2C)C1
InChIInChI=1S/C12H19N5S/c1-9(2)15-12(7-13)5-4-10(6-12)18-11-16-14-8-17(11)3/h8-10,15H,4-6H2,1-3H3
InChIKeyOJZUGUUUPXBLLY-UHFFFAOYSA-N
MW265.39 g/mol
LogP1.72
Rot. Bonds4

About 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79650379) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79650379
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Sc2nncn2C)C1
InChIInChI=1S/C12H19N5S/c1-9(2)15-12(7-13)5-4-10(6-12)18-11-16-14-8-17(11)3/h8-10,15H,4-6H2,1-3H3
InChIKeyOJZUGUUUPXBLLY-UHFFFAOYSA-N
XLogP1.72
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79650379) is 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCC(Sc2nncn2C)C1.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is OJZUGUUUPXBLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-9(2)15-12(7-13)5-4-10(6-12)18-11-16-14-8-17(11)3/h8-10,15H,4-6H2,1-3H3.
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 265.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79650379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).