1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile

C11H17N5OS — CID 79577257

IUPAC1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
SMILESCn1c(SCCC2CCCC2(N)C#N)n[nH]c1=O
InChIInChI=1S/C11H17N5OS/c1-16-9(17)14-15-10(16)18-6-4-8-3-2-5-11(8,13)7-12/h8H,2-6,13H2,1H3,(H,14,17)
InChIKeyAPGBAPZTAHXYNJ-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.61
Rot. Bonds4

About 1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile

1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile (PubChem CID 79577257) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
PubChem CID79577257
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile
SMILESCn1c(SCCC2CCCC2(N)C#N)n[nH]c1=O
InChIInChI=1S/C11H17N5OS/c1-16-9(17)14-15-10(16)18-6-4-8-3-2-5-11(8,13)7-12/h8H,2-6,13H2,1H3,(H,14,17)
InChIKeyAPGBAPZTAHXYNJ-UHFFFAOYSA-N
XLogP0.61
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile (CID 79577257) is 1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile is Cn1c(SCCC2CCCC2(N)C#N)n[nH]c1=O.
What is the InChIKey of 1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile?
The InChIKey is APGBAPZTAHXYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c1-16-9(17)14-15-10(16)18-6-4-8-3-2-5-11(8,13)7-12/h8H,2-6,13H2,1H3,(H,14,17).
What are the key properties of 1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile?
1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile has a molecular weight of 267.36 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79577257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).