methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid

C17H13F3N4O3 — CID 66969073

IUPACmethyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
SMILESCN(C(=O)O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H13F3N4O3/c1-23(16(25)26)12-4-2-11(3-5-12)15-21-10-24(22-15)13-6-8-14(9-7-13)27-17(18,19)20/h2-10H,1H3,(H,25,26)
InChIKeyLQHHACZMRKLJQH-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.95
Rot. Bonds4

About methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid

methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid (PubChem CID 66969073) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
PubChem CID66969073
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Namemethyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
SMILESCN(C(=O)O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C17H13F3N4O3/c1-23(16(25)26)12-4-2-11(3-5-12)15-21-10-24(22-15)13-6-8-14(9-7-13)27-17(18,19)20/h2-10H,1H3,(H,25,26)
InChIKeyLQHHACZMRKLJQH-UHFFFAOYSA-N
XLogP3.95
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid?
The IUPAC name of methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid (CID 66969073) is methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid.
What is the SMILES notation for methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid?
The canonical SMILES for methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid is CN(C(=O)O)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid?
The InChIKey is LQHHACZMRKLJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-23(16(25)26)12-4-2-11(3-5-12)15-21-10-24(22-15)13-6-8-14(9-7-13)27-17(18,19)20/h2-10H,1H3,(H,25,26).
What are the key properties of methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid?
methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid has a molecular weight of 378.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid is sourced from PubChem (CID 66969073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).