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

C14H23N5OS — CID 79626275

IUPAC3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCn1c(SC2CCCC(C#N)(NC(C)C)C2)n[nH]c1=O
InChIInChI=1S/C14H23N5OS/c1-4-19-12(20)17-18-13(19)21-11-6-5-7-14(8-11,9-15)16-10(2)3/h10-11,16H,4-8H2,1-3H3,(H,17,20)
InChIKeyRCGCBIBROJYTGB-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.89
Rot. Bonds5

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

3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79626275) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79626275
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCn1c(SC2CCCC(C#N)(NC(C)C)C2)n[nH]c1=O
InChIInChI=1S/C14H23N5OS/c1-4-19-12(20)17-18-13(19)21-11-6-5-7-14(8-11,9-15)16-10(2)3/h10-11,16H,4-8H2,1-3H3,(H,17,20)
InChIKeyRCGCBIBROJYTGB-UHFFFAOYSA-N
XLogP1.89
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79644893
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636012
1-(methylamino)-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carbonitrile
CID 79650632
4-ethyl-3-piperidin-4-ylsulfanyl-1H-1,2,4-triazol-5-one
CID 62884499
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79646468
1-(propan-2-ylamino)-3-propylsulfanylcyclohexane-1-carbonitrile
CID 79637084
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649601
3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871
4-ethyl-3-(3-methylcyclopentyl)sulfanyl-1H-1,2,4-triazol-5-one
CID 126798499
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650379
4-ethyl-3-[3-(ethylamino)cyclopentyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64722473

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79626275) is 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CCn1c(SC2CCCC(C#N)(NC(C)C)C2)n[nH]c1=O.
What is the InChIKey of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is RCGCBIBROJYTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-4-19-12(20)17-18-13(19)21-11-6-5-7-14(8-11,9-15)16-10(2)3/h10-11,16H,4-8H2,1-3H3,(H,17,20).
What are the key properties of 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 309.44 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79626275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).