1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole

C11H13N3O3S — CID 141410970

IUPAC1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole
SMILESCOc1ccc(Cn2cnc(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C11H13N3O3S/c1-17-10-5-3-9(4-6-10)7-14-8-12-11(13-14)18(2,15)16/h3-6,8H,7H2,1-2H3
InChIKeyRCNKEQFIEIUDNX-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.74
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole

1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole (PubChem CID 141410970) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole
PubChem CID141410970
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole
SMILESCOc1ccc(Cn2cnc(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C11H13N3O3S/c1-17-10-5-3-9(4-6-10)7-14-8-12-11(13-14)18(2,15)16/h3-6,8H,7H2,1-2H3
InChIKeyRCNKEQFIEIUDNX-UHFFFAOYSA-N
XLogP0.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
1-benzyl-1,2,4-triazole-3-sulfonyl chloride
CID 122499948
3-iodo-1-[(4-methoxyphenyl)methyl]pyrazole
CID 122574019
N-(3,5-dichlorophenyl)-2-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-1,2,4-triazol-3-amine
CID 90391496
lithium 1-[(4-methoxyphenyl)methyl]-4H-pyrazol-4-ide
CID 23691147
4-methoxy-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 51109070
2-[(4-methoxyphenyl)methyl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 154637502
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 138111408
[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid
CID 175477435
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
6-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinazolin-4-one
CID 166385917
6-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazine
CID 177223164

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole (CID 141410970) is 1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole is COc1ccc(Cn2cnc(S(C)(=O)=O)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole?
The InChIKey is RCNKEQFIEIUDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-17-10-5-3-9(4-6-10)7-14-8-12-11(13-14)18(2,15)16/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole?
1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole has a molecular weight of 267.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 141410970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).