2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide

C18H16F3N5O2 — CID 134589862

IUPAC2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccc(Nc2ncn(-c3ccccc3)n2)cc1C(=O)NCC(F)(F)F
InChIInChI=1S/C18H16F3N5O2/c1-28-15-8-7-12(9-14(15)16(27)22-10-18(19,20)21)24-17-23-11-26(25-17)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,22,27)(H,24,25)
InChIKeyODUFCOGYUUMHLW-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.31
Rot. Bonds6

About 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide

2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 134589862) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID134589862
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1ccc(Nc2ncn(-c3ccccc3)n2)cc1C(=O)NCC(F)(F)F
InChIInChI=1S/C18H16F3N5O2/c1-28-15-8-7-12(9-14(15)16(27)22-10-18(19,20)21)24-17-23-11-26(25-17)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,22,27)(H,24,25)
InChIKeyODUFCOGYUUMHLW-UHFFFAOYSA-N
XLogP3.31
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 134589862) is 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide is COc1ccc(Nc2ncn(-c3ccccc3)n2)cc1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is ODUFCOGYUUMHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-28-15-8-7-12(9-14(15)16(27)22-10-18(19,20)21)24-17-23-11-26(25-17)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,22,27)(H,24,25).
What are the key properties of 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide?
2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 391.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(1-phenyl-1,2,4-triazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 134589862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).