2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile

C12H19N5S — CID 63907621

IUPAC2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSc1nncn1C)C1CC1
InChIInChI=1S/C12H19N5S/c1-3-6-14-12(7-13,10-4-5-10)8-18-11-16-15-9-17(11)2/h9-10,14H,3-6,8H2,1-2H3
InChIKeyKFIMVMUAKWZBQO-UHFFFAOYSA-N
MW265.39 g/mol
LogP1.58
Rot. Bonds7

About 2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile

2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile (PubChem CID 63907621) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile
PubChem CID63907621
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)(CSc1nncn1C)C1CC1
InChIInChI=1S/C12H19N5S/c1-3-6-14-12(7-13,10-4-5-10)8-18-11-16-15-9-17(11)2/h9-10,14H,3-6,8H2,1-2H3
InChIKeyKFIMVMUAKWZBQO-UHFFFAOYSA-N
XLogP1.58
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile (CID 63907621) is 2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile is CCCNC(C#N)(CSc1nncn1C)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile?
The InChIKey is KFIMVMUAKWZBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-3-6-14-12(7-13,10-4-5-10)8-18-11-16-15-9-17(11)2/h9-10,14H,3-6,8H2,1-2H3.
What are the key properties of 2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile?
2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile has a molecular weight of 265.39 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanenitrile is sourced from PubChem (CID 63907621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).