N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C19H13ClF6N4O — CID 88968596

IUPACN-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCc1cn(-c2ccc(Cl)cc2)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13ClF6N4O/c20-14-1-3-16(4-2-14)30-10-15(28-29-30)5-6-27-17(31)11-7-12(18(21,22)23)9-13(8-11)19(24,25)26/h1-4,7-10H,5-6H2,(H,27,31)
InChIKeyTZEGHRGTHUXCBP-UHFFFAOYSA-N
MW462.78 g/mol
LogP4.93
Rot. Bonds5

About N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 88968596) has the molecular formula C19H13ClF6N4O and a molecular weight of 462.78 g/mol. Its IUPAC name is N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID88968596
Molecular FormulaC19H13ClF6N4O
Molecular Weight462.78 g/mol
Exact Mass462.07
IUPAC NameN-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCCc1cn(-c2ccc(Cl)cc2)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H13ClF6N4O/c20-14-1-3-16(4-2-14)30-10-15(28-29-30)5-6-27-17(31)11-7-12(18(21,22)23)9-13(8-11)19(24,25)26/h1-4,7-10H,5-6H2,(H,27,31)
InChIKeyTZEGHRGTHUXCBP-UHFFFAOYSA-N
XLogP4.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.78
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 88968596) is N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCCc1cn(-c2ccc(Cl)cc2)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is TZEGHRGTHUXCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF6N4O/c20-14-1-3-16(4-2-14)30-10-15(28-29-30)5-6-27-17(31)11-7-12(18(21,22)23)9-13(8-11)19(24,25)26/h1-4,7-10H,5-6H2,(H,27,31).
What are the key properties of N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 462.78 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-chlorophenyl)triazol-4-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 88968596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).