3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole

C16H18ClN5S — CID 34943650

IUPAC3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1nn(-c2ccccc2)c(Cl)c1CSc1nncn1C(C)C
InChIInChI=1S/C16H18ClN5S/c1-11(2)21-10-18-19-16(21)23-9-14-12(3)20-22(15(14)17)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3
InChIKeyHUICKTCFELXUTB-UHFFFAOYSA-N
MW347.88 g/mol
LogP4.30
Rot. Bonds5

About 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole

3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 34943650) has the molecular formula C16H18ClN5S and a molecular weight of 347.88 g/mol. Its IUPAC name is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID34943650
Molecular FormulaC16H18ClN5S
Molecular Weight347.88 g/mol
Exact Mass347.10
IUPAC Name3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
SMILESCc1nn(-c2ccccc2)c(Cl)c1CSc1nncn1C(C)C
InChIInChI=1S/C16H18ClN5S/c1-11(2)21-10-18-19-16(21)23-9-14-12(3)20-22(15(14)17)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3
InChIKeyHUICKTCFELXUTB-UHFFFAOYSA-N
XLogP4.30
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.88
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-amine
CID 18285140
5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(4-methoxyphenyl)tetrazole
CID 8682626
2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-oxidopyridin-1-ium
CID 18292228
5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-1-(thiophen-2-ylmethyl)tetrazole
CID 24519711
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazole
CID 46540414
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
3-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 52566711
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl-[(1R)-1-(2-chlorophenyl)ethyl]azanium
CID 8598898
5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 16605735
3-[(3-chlorophenyl)methylsulfanyl]-4-(1-phenylethyl)-1,2,4-triazole
CID 166185333
3-(2-chloroprop-2-enylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 47094938

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole (CID 34943650) is 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is Cc1nn(-c2ccccc2)c(Cl)c1CSc1nncn1C(C)C.
What is the InChIKey of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is HUICKTCFELXUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5S/c1-11(2)21-10-18-19-16(21)23-9-14-12(3)20-22(15(14)17)13-7-5-4-6-8-13/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole?
3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 347.88 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 34943650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).