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

C12H19N5S — CID 79649601

IUPAC3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCc1nc(SC2CCC(C#N)(NC(C)C)C2)n[nH]1
InChIInChI=1S/C12H19N5S/c1-8(2)15-12(7-13)5-4-10(6-12)18-11-14-9(3)16-17-11/h8,10,15H,4-6H2,1-3H3,(H,14,16,17)
InChIKeyVLPYAVRFSMOOEG-UHFFFAOYSA-N
MW265.39 g/mol
LogP2.02
Rot. Bonds4

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

3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79649601) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79649601
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCc1nc(SC2CCC(C#N)(NC(C)C)C2)n[nH]1
InChIInChI=1S/C12H19N5S/c1-8(2)15-12(7-13)5-4-10(6-12)18-11-14-9(3)16-17-11/h8,10,15H,4-6H2,1-3H3,(H,14,16,17)
InChIKeyVLPYAVRFSMOOEG-UHFFFAOYSA-N
XLogP2.02
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carbonitrile
CID 79636479
1-(propan-2-ylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79649897
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-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649828
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576841
1-(propan-2-ylamino)-3-(4-propan-2-ylphenyl)sulfanylcyclopentane-1-carbonitrile
CID 79644862
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650379
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626275
3-(3-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 107771668
1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide
CID 79635303
1-(cyclopropylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxylic acid
CID 79633892
3-cyclopentylsulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636871

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79649601) is 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is Cc1nc(SC2CCC(C#N)(NC(C)C)C2)n[nH]1.
What is the InChIKey of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is VLPYAVRFSMOOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-8(2)15-12(7-13)5-4-10(6-12)18-11-14-9(3)16-17-11/h8,10,15H,4-6H2,1-3H3,(H,14,16,17).
What are the key properties of 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-[(5-methyl-1H-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 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79649601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).