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

C9H13N5S — CID 63905977

IUPAC2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCc1nc(SCC(N)(C#N)C2CC2)n[nH]1
InChIInChI=1S/C9H13N5S/c1-6-12-8(14-13-6)15-5-9(11,4-10)7-2-3-7/h7H,2-3,5,11H2,1H3,(H,12,13,14)
InChIKeyZQVMAGAMNZQYPB-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.84
Rot. Bonds4

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

2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (PubChem CID 63905977) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.

Molecular Properties

Compound Name2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
PubChem CID63905977
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
SMILESCc1nc(SCC(N)(C#N)C2CC2)n[nH]1
InChIInChI=1S/C9H13N5S/c1-6-12-8(14-13-6)15-5-9(11,4-10)7-2-3-7/h7H,2-3,5,11H2,1H3,(H,12,13,14)
InChIKeyZQVMAGAMNZQYPB-UHFFFAOYSA-N
XLogP0.84
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The IUPAC name of 2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile (CID 63905977) is 2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile.
What is the SMILES notation for 2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The canonical SMILES for 2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is Cc1nc(SCC(N)(C#N)C2CC2)n[nH]1.
What is the InChIKey of 2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
The InChIKey is ZQVMAGAMNZQYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-6-12-8(14-13-6)15-5-9(11,4-10)7-2-3-7/h7H,2-3,5,11H2,1H3,(H,12,13,14).
What are the key properties of 2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile?
2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile has a molecular weight of 223.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile is sourced from PubChem (CID 63905977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).