2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

C10H15N5S — CID 63465630

IUPAC2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCc1nnc(SCC(C#N)NC2CC2)n1C
InChIInChI=1S/C10H15N5S/c1-7-13-14-10(15(7)2)16-6-9(5-11)12-8-3-4-8/h8-9,12H,3-4,6H2,1-2H3
InChIKeyGULITBROVPDOFO-UHFFFAOYSA-N
MW237.33 g/mol
LogP0.86
Rot. Bonds5

About 2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile

2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 63465630) has the molecular formula C10H15N5S and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID63465630
Molecular FormulaC10H15N5S
Molecular Weight237.33 g/mol
Exact Mass237.10
IUPAC Name2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCc1nnc(SCC(C#N)NC2CC2)n1C
InChIInChI=1S/C10H15N5S/c1-7-13-14-10(15(7)2)16-6-9(5-11)12-8-3-4-8/h8-9,12H,3-4,6H2,1-2H3
InChIKeyGULITBROVPDOFO-UHFFFAOYSA-N
XLogP0.86
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 63465630) is 2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is Cc1nnc(SCC(C#N)NC2CC2)n1C.
What is the InChIKey of 2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is GULITBROVPDOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5S/c1-7-13-14-10(15(7)2)16-6-9(5-11)12-8-3-4-8/h8-9,12H,3-4,6H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 237.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 63465630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).