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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Related Compounds

5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
CID 87009371
3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87037569
4-cyclopropyl-3-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazole
CID 84593542
3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87009317
2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole
CID 87037660
N-cyclohexyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 87009326
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 47138457
3-(2-methylfuran-3-yl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-4-phenyl-1,2,4-triazole
CID 87009347
4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole
CID 87037654
5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 87009329
3-(2-chlorophenyl)-4-(3-methoxypropyl)-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 78892705

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).