4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole

C13H13N5S — CID 37019171

IUPAC4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
SMILESCn1cnnc1SCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H13N5S/c1-17-10-14-16-13(17)19-9-11-7-15-18(8-11)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeySFKFGFRGPHVJNN-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.29
Rot. Bonds4

About 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole

4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole (PubChem CID 37019171) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
PubChem CID37019171
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole
SMILESCn1cnnc1SCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H13N5S/c1-17-10-14-16-13(17)19-9-11-7-15-18(8-11)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKeySFKFGFRGPHVJNN-UHFFFAOYSA-N
XLogP2.29
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-3-[(4-fluorobenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768229
4-methyl-3-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-5-(propylsulfanyl)-4H-1,2,4-triazole
CID 2767901
ethyl 4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazol-3-yl sulfide
CID 2767902
N-[(1E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4H-1,2,4-triazol-4-amine
CID 9559317
4-ethyl-3-[(4-methylbenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768231
allyl 4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazol-3-yl sulfide
CID 2767891
hexyl 4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazol-3-yl sulfide
CID 2767903
Cambridge id 7270048
CID 758283
N-phenyl-N-propan-2-yl-2-[(4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7267696
4-[5-[(4-Fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylpyrazol-3-amine
CID 7023157
3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-phenyl-4H-1,2,4-triazole
CID 56713800
5-[[1-(3-Fluorophenyl)pyrazol-3-yl]methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 56824330

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole (CID 37019171) is 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole is Cn1cnnc1SCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is SFKFGFRGPHVJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-17-10-14-16-13(17)19-9-11-7-15-18(8-11)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3.
What are the key properties of 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole?
4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 271.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 37019171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).