[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate

C10H11N3O3S — CID 162357919

IUPAC[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C10H11N3O3S/c1-17(14,15)16-10-4-2-9(3-5-10)6-13-8-11-7-12-13/h2-5,7-8H,6H2,1H3
InChIKeyURWLVHPHKODHJB-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.66
Rot. Bonds4

About [4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate

[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate (PubChem CID 162357919) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is [4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate
PubChem CID162357919
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C10H11N3O3S/c1-17(14,15)16-10-4-2-9(3-5-10)6-13-8-11-7-12-13/h2-5,7-8H,6H2,1H3
InChIKeyURWLVHPHKODHJB-UHFFFAOYSA-N
XLogP0.66
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-1,2,4-triazole;hydrochloride
CID 20552296
4-(1,2,4-triazol-1-ylmethyl)aniline
CID 821219
[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanol
CID 7162035
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
2-(methanesulfonamido)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 78862640
N-(3-methoxybutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 115928776
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 51320344
2,3,5,6-tetramethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 39000621
4-propyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 50842192
2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 50842138

Frequently Asked Questions

What is the IUPAC name of [4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate?
The IUPAC name of [4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate (CID 162357919) is [4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(Cn2cncn2)cc1.
What is the InChIKey of [4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate?
The InChIKey is URWLVHPHKODHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-17(14,15)16-10-4-2-9(3-5-10)6-13-8-11-7-12-13/h2-5,7-8H,6H2,1H3.
What are the key properties of [4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate?
[4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate has a molecular weight of 253.28 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2,4-triazol-1-ylmethyl)phenyl] methanesulfonate is sourced from PubChem (CID 162357919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).