(4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

C23H16F3N5O5 — CID 66969074

IUPAC(4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESCN(C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C23H16F3N5O5/c1-29(22(32)35-19-10-8-18(9-11-19)31(33)34)16-4-2-15(3-5-16)21-27-14-30(28-21)17-6-12-20(13-7-17)36-23(24,25)26/h2-14H,1H3
InChIKeyIQKBJWDRPQLLCW-UHFFFAOYSA-N
MW499.41 g/mol
LogP5.38
Rot. Bonds6

About (4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

(4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 66969074) has the molecular formula C23H16F3N5O5 and a molecular weight of 499.41 g/mol. Its IUPAC name is (4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
PubChem CID66969074
Molecular FormulaC23H16F3N5O5
Molecular Weight499.41 g/mol
Exact Mass499.11
IUPAC Name(4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
SMILESCN(C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C23H16F3N5O5/c1-29(22(32)35-19-10-8-18(9-11-19)31(33)34)16-4-2-15(3-5-16)21-27-14-30(28-21)17-6-12-20(13-7-17)36-23(24,25)26/h2-14H,1H3
InChIKeyIQKBJWDRPQLLCW-UHFFFAOYSA-N
XLogP5.38
TPSA112.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (CID 66969074) is (4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is CN(C(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of (4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
The InChIKey is IQKBJWDRPQLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O5/c1-29(22(32)35-19-10-8-18(9-11-19)31(33)34)16-4-2-15(3-5-16)21-27-14-30(28-21)17-6-12-20(13-7-17)36-23(24,25)26/h2-14H,1H3.
What are the key properties of (4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?
(4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 499.41 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-methyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 66969074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).