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

C11H16N4OS — CID 62884798

IUPAC2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
SMILESCC(C)n1c(SC2CCCC2C#N)n[nH]c1=O
InChIInChI=1S/C11H16N4OS/c1-7(2)15-10(16)13-14-11(15)17-9-5-3-4-8(9)6-12/h7-9H,3-5H2,1-2H3,(H,13,16)
InChIKeyYTEVRXGHCKBCNK-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.94
Rot. Bonds3

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

2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile (PubChem CID 62884798) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
PubChem CID62884798
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
SMILESCC(C)n1c(SC2CCCC2C#N)n[nH]c1=O
InChIInChI=1S/C11H16N4OS/c1-7(2)15-10(16)13-14-11(15)17-9-5-3-4-8(9)6-12/h7-9H,3-5H2,1-2H3,(H,13,16)
InChIKeyYTEVRXGHCKBCNK-UHFFFAOYSA-N
XLogP1.94
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102735739
3-(4-hydroxypyrrolidin-3-yl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 63704236
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644897
3-[2-methyl-3-(methylamino)cyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64906767
2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905609
4-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 62884102
3-(2-cyclopentyl-2-oxoethyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104752300
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile
CID 62884797
3-(2-amino-4,6-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64737165
1-amino-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 79654426
3-(3-aminobutan-2-ylsulfanyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 64632154
3-[2-cyclopentyl-2-(ethylamino)ethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 104755592

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
The IUPAC name of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile (CID 62884798) is 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile is CC(C)n1c(SC2CCCC2C#N)n[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
The InChIKey is YTEVRXGHCKBCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-7(2)15-10(16)13-14-11(15)17-9-5-3-4-8(9)6-12/h7-9H,3-5H2,1-2H3,(H,13,16).
What are the key properties of 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile?
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 62884798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).