[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate

C19H18F3N3O3S — CID 86711981

IUPAC[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O3S/c1-29(26,27)28-11-13-4-6-14(7-5-13)15-8-9-16-18(17(15)19(20,21)22)23-24-25(16)10-12-2-3-12/h4-9,12H,2-3,10-11H2,1H3
InChIKeyWQGNNUMVCNEMHP-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.00
Rot. Bonds6

About [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate

[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate (PubChem CID 86711981) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate
PubChem CID86711981
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O3S/c1-29(26,27)28-11-13-4-6-14(7-5-13)15-8-9-16-18(17(15)19(20,21)22)23-24-25(16)10-12-2-3-12/h4-9,12H,2-3,10-11H2,1H3
InChIKeyWQGNNUMVCNEMHP-UHFFFAOYSA-N
XLogP4.00
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate?
The IUPAC name of [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate (CID 86711981) is [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate?
The canonical SMILES for [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccc(-c2ccc3c(nnn3CC3CC3)c2C(F)(F)F)cc1.
What is the InChIKey of [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate?
The InChIKey is WQGNNUMVCNEMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-29(26,27)28-11-13-4-6-14(7-5-13)15-8-9-16-18(17(15)19(20,21)22)23-24-25(16)10-12-2-3-12/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate?
[4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate has a molecular weight of 425.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(cyclopropylmethyl)-4-(trifluoromethyl)benzotriazol-5-yl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 86711981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).