N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide

C17H11F6N5O — CID 121196018

IUPACN-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCc1cn(-c2ccncc2)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F6N5O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15(29)25-8-13-9-28(27-26-13)14-1-3-24-4-2-14/h1-7,9H,8H2,(H,25,29)
InChIKeyHLIQMQMKAWPOBE-UHFFFAOYSA-N
MW415.30 g/mol
LogP3.63
Rot. Bonds4

About N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide

N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 121196018) has the molecular formula C17H11F6N5O and a molecular weight of 415.30 g/mol. Its IUPAC name is N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID121196018
Molecular FormulaC17H11F6N5O
Molecular Weight415.30 g/mol
Exact Mass415.09
IUPAC NameN-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCc1cn(-c2ccncc2)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H11F6N5O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15(29)25-8-13-9-28(27-26-13)14-1-3-24-4-2-14/h1-7,9H,8H2,(H,25,29)
InChIKeyHLIQMQMKAWPOBE-UHFFFAOYSA-N
XLogP3.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide (CID 121196018) is N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCc1cn(-c2ccncc2)nn1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is HLIQMQMKAWPOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N5O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15(29)25-8-13-9-28(27-26-13)14-1-3-24-4-2-14/h1-7,9H,8H2,(H,25,29).
What are the key properties of N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 415.30 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 121196018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).