[4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C13H17N5OS — CID 63984320

IUPAC[4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCOc1cccc(CSc2nnc(CN)n2C2CC2)n1
InChIInChI=1S/C13H17N5OS/c1-19-12-4-2-3-9(15-12)8-20-13-17-16-11(7-14)18(13)10-5-6-10/h2-4,10H,5-8,14H2,1H3
InChIKeyIMQWZXCTDRMLIG-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.77
Rot. Bonds6

About [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 63984320) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID63984320
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name[4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCOc1cccc(CSc2nnc(CN)n2C2CC2)n1
InChIInChI=1S/C13H17N5OS/c1-19-12-4-2-3-9(15-12)8-20-13-17-16-11(7-14)18(13)10-5-6-10/h2-4,10H,5-8,14H2,1H3
InChIKeyIMQWZXCTDRMLIG-UHFFFAOYSA-N
XLogP1.77
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 63984320) is [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is COc1cccc(CSc2nnc(CN)n2C2CC2)n1.
What is the InChIKey of [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is IMQWZXCTDRMLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-19-12-4-2-3-9(15-12)8-20-13-17-16-11(7-14)18(13)10-5-6-10/h2-4,10H,5-8,14H2,1H3.
What are the key properties of [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 291.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63984320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).