4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole

C12H17N5S — CID 87009382

IUPAC4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
SMILESCn1cc(CCCSc2nncn2C2CC2)cn1
InChIInChI=1S/C12H17N5S/c1-16-8-10(7-14-16)3-2-6-18-12-15-13-9-17(12)11-4-5-11/h7-9,11H,2-6H2,1H3
InChIKeyBVNRDEMBZVTPJL-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.07
Rot. Bonds6

About 4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole

4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole (PubChem CID 87009382) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
PubChem CID87009382
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
SMILESCn1cc(CCCSc2nncn2C2CC2)cn1
InChIInChI=1S/C12H17N5S/c1-16-8-10(7-14-16)3-2-6-18-12-15-13-9-17(12)11-4-5-11/h7-9,11H,2-6H2,1H3
InChIKeyBVNRDEMBZVTPJL-UHFFFAOYSA-N
XLogP2.07
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole (CID 87009382) is 4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole is Cn1cc(CCCSc2nncn2C2CC2)cn1.
What is the InChIKey of 4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
The InChIKey is BVNRDEMBZVTPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-16-8-10(7-14-16)3-2-6-18-12-15-13-9-17(12)11-4-5-11/h7-9,11H,2-6H2,1H3.
What are the key properties of 4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole?
4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole has a molecular weight of 263.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 87009382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).