3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole

C19H18ClN5O2S2 — CID 47075904

IUPAC3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CS(=O)(=O)c1nnc(-c2cccs2)n1C
InChIInChI=1S/C19H18ClN5O2S2/c1-13-15(17(20)25(23-13)11-14-7-4-3-5-8-14)12-29(26,27)19-22-21-18(24(19)2)16-9-6-10-28-16/h3-10H,11-12H2,1-2H3
InChIKeyMZNTZBLFCJDKBU-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.72
Rot. Bonds6

About 3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole

3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 47075904) has the molecular formula C19H18ClN5O2S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID47075904
Molecular FormulaC19H18ClN5O2S2
Molecular Weight447.97 g/mol
Exact Mass447.06
IUPAC Name3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
SMILESCc1nn(Cc2ccccc2)c(Cl)c1CS(=O)(=O)c1nnc(-c2cccs2)n1C
InChIInChI=1S/C19H18ClN5O2S2/c1-13-15(17(20)25(23-13)11-14-7-4-3-5-8-14)12-29(26,27)19-22-21-18(24(19)2)16-9-6-10-28-16/h3-10H,11-12H2,1-2H3
InChIKeyMZNTZBLFCJDKBU-UHFFFAOYSA-N
XLogP3.72
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole (CID 47075904) is 3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is Cc1nn(Cc2ccccc2)c(Cl)c1CS(=O)(=O)c1nnc(-c2cccs2)n1C.
What is the InChIKey of 3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is MZNTZBLFCJDKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S2/c1-13-15(17(20)25(23-13)11-14-7-4-3-5-8-14)12-29(26,27)19-22-21-18(24(19)2)16-9-6-10-28-16/h3-10H,11-12H2,1-2H3.
What are the key properties of 3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 447.97 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfonyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 47075904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).