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

C12H19N5S — CID 63906381

IUPAC2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
SMILESCc1nc(SCC(C#N)(NC(C)C)C2CC2)n[nH]1
InChIInChI=1S/C12H19N5S/c1-8(2)15-12(6-13,10-4-5-10)7-18-11-14-9(3)16-17-11/h8,10,15H,4-5,7H2,1-3H3,(H,14,16,17)
InChIKeyPLJIHHZPBQYNAQ-UHFFFAOYSA-N
MW265.39 g/mol
LogP1.88
Rot. Bonds6

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

2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile (PubChem CID 63906381) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
PubChem CID63906381
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
SMILESCc1nc(SCC(C#N)(NC(C)C)C2CC2)n[nH]1
InChIInChI=1S/C12H19N5S/c1-8(2)15-12(6-13,10-4-5-10)7-18-11-14-9(3)16-17-11/h8,10,15H,4-5,7H2,1-3H3,(H,14,16,17)
InChIKeyPLJIHHZPBQYNAQ-UHFFFAOYSA-N
XLogP1.88
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905977
2-cyclopropyl-3-methylsulfanyl-2-(propan-2-ylamino)propanenitrile
CID 63907007
2-cyclopropyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile
CID 63905604
2-cyclopropyl-2-(propan-2-ylamino)-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile
CID 63906583
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576841
2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 63919066
2,2-dimethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 65256389
ethyl 2-cyclopropyl-2-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 63919654
2-cyclopropyl-2-(propan-2-ylamino)-3-(3,4,5-trimethylpyrazol-1-yl)propanenitrile
CID 63905645
2-cyclopropyl-2-(methylamino)-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905609
1-cyclopentyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 103160775
2-cyclopropyl-3-(4-methylpyrazol-1-yl)-2-(propan-2-ylamino)propanenitrile
CID 63906887

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile (CID 63906381) is 2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile is Cc1nc(SCC(C#N)(NC(C)C)C2CC2)n[nH]1.
What is the InChIKey of 2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?
The InChIKey is PLJIHHZPBQYNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-8(2)15-12(6-13,10-4-5-10)7-18-11-14-9(3)16-17-11/h8,10,15H,4-5,7H2,1-3H3,(H,14,16,17).
What are the key properties of 2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile?
2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile has a molecular weight of 265.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 63906381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).