N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide

C21H17ClN6O — CID 141478960

IUPACN-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide
SMILESO=C(NCCc1ncc(-c2ccc(Cl)cc2)cn1)c1ccccc1-n1nccn1
InChIInChI=1S/C21H17ClN6O/c22-17-7-5-15(6-8-17)16-13-24-20(25-14-16)9-10-23-21(29)18-3-1-2-4-19(18)28-26-11-12-27-28/h1-8,11-14H,9-10H2,(H,23,29)
InChIKeyZYKVQNPQEJOCFT-UHFFFAOYSA-N
MW404.86 g/mol
LogP3.35
Rot. Bonds6

About N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide

N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide (PubChem CID 141478960) has the molecular formula C21H17ClN6O and a molecular weight of 404.86 g/mol. Its IUPAC name is N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide
PubChem CID141478960
Molecular FormulaC21H17ClN6O
Molecular Weight404.86 g/mol
Exact Mass404.12
IUPAC NameN-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide
SMILESO=C(NCCc1ncc(-c2ccc(Cl)cc2)cn1)c1ccccc1-n1nccn1
InChIInChI=1S/C21H17ClN6O/c22-17-7-5-15(6-8-17)16-13-24-20(25-14-16)9-10-23-21(29)18-3-1-2-4-19(18)28-26-11-12-27-28/h1-8,11-14H,9-10H2,(H,23,29)
InChIKeyZYKVQNPQEJOCFT-UHFFFAOYSA-N
XLogP3.35
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide
CID 86713084
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830
2-chloro-N-[2-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 26711708
N-[(Z)-4-amino-3-methanimidoylbut-3-enyl]-2-(triazol-2-yl)benzamide
CID 90068351
4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide
CID 53108683
(2-fluorophenyl)-[2-(triazol-2-yl)phenyl]methanone
CID 102227880
N-ethyl-N-[2-[5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 121413939
N-[2-(5-chloro-2-pyridinyl)ethyl]-2-iodobenzamide
CID 71416436
N-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]-2,2-difluoroethyl]-2-(trifluoromethyl)benzamide
CID 118025025
N-[6-[(5-chloropyrimidin-2-yl)amino]-4-methylhexyl]-2-fluoro-6-(triazol-2-yl)benzamide
CID 123162972
N-[2-(2,6-dichlorophenyl)ethyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 60566225
2-chloro-N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 34990121

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide (CID 141478960) is N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide is O=C(NCCc1ncc(-c2ccc(Cl)cc2)cn1)c1ccccc1-n1nccn1.
What is the InChIKey of N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide?
The InChIKey is ZYKVQNPQEJOCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O/c22-17-7-5-15(6-8-17)16-13-24-20(25-14-16)9-10-23-21(29)18-3-1-2-4-19(18)28-26-11-12-27-28/h1-8,11-14H,9-10H2,(H,23,29).
What are the key properties of N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide?
N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide has a molecular weight of 404.86 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-chlorophenyl)pyrimidin-2-yl]ethyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 141478960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).