5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide

C15H13ClF3N7O3 — CID 142563925

IUPAC5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1n[nH]c(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C15H13ClF3N7O3/c16-8-3-1-7(2-4-8)13-24-26(6-10-21-12(11(20)28)23-22-10)14(29)25(13)5-9(27)15(17,18)19/h1-4,9,27H,5-6H2,(H2,20,28)(H,21,22,23)/t9-/m0/s1
InChIKeyPBKFNLFPWVCBNW-VIFPVBQESA-N
MW431.76 g/mol
LogP0.55
Rot. Bonds6

About 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide

5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 142563925) has the molecular formula C15H13ClF3N7O3 and a molecular weight of 431.76 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID142563925
Molecular FormulaC15H13ClF3N7O3
Molecular Weight431.76 g/mol
Exact Mass431.07
IUPAC Name5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1n[nH]c(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C15H13ClF3N7O3/c16-8-3-1-7(2-4-8)13-24-26(6-10-21-12(11(20)28)23-22-10)14(29)25(13)5-9(27)15(17,18)19/h1-4,9,27H,5-6H2,(H2,20,28)(H,21,22,23)/t9-/m0/s1
InChIKeyPBKFNLFPWVCBNW-VIFPVBQESA-N
XLogP0.55
TPSA144.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide (CID 142563925) is 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide is NC(=O)c1n[nH]c(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.
What is the InChIKey of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is PBKFNLFPWVCBNW-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13ClF3N7O3/c16-8-3-1-7(2-4-8)13-24-26(6-10-21-12(11(20)28)23-22-10)14(29)25(13)5-9(27)15(17,18)19/h1-4,9,27H,5-6H2,(H2,20,28)(H,21,22,23)/t9-/m0/s1.
What are the key properties of 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide?
5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 431.76 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 142563925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).