5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide

C19H17BrClN5O2 — CID 121116451

IUPAC5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1nc(-c2cccnc2)n(C2CC2)c1=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C19H17BrClN5O2/c20-13-3-6-16(21)15(10-13)18(27)23-8-9-25-19(28)26(14-4-5-14)17(24-25)12-2-1-7-22-11-12/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,23,27)
InChIKeyPISVZVRYFBEEFU-UHFFFAOYSA-N
MW462.74 g/mol
LogP3.29
Rot. Bonds6

About 5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide

5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide (PubChem CID 121116451) has the molecular formula C19H17BrClN5O2 and a molecular weight of 462.74 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide
PubChem CID121116451
Molecular FormulaC19H17BrClN5O2
Molecular Weight462.74 g/mol
Exact Mass461.03
IUPAC Name5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide
SMILESO=C(NCCn1nc(-c2cccnc2)n(C2CC2)c1=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C19H17BrClN5O2/c20-13-3-6-16(21)15(10-13)18(27)23-8-9-25-19(28)26(14-4-5-14)17(24-25)12-2-1-7-22-11-12/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,23,27)
InChIKeyPISVZVRYFBEEFU-UHFFFAOYSA-N
XLogP3.29
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.74
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 121116419
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]furan-2-carboxamide
CID 121116503
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 121116507
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-ethoxybenzamide
CID 121116427
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 121116463
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-4-ethoxybenzamide
CID 121116428
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-5-nitrofuran-2-carboxamide
CID 121116520
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 121116486
2,4-dichloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-5-methylbenzenesulfonamide
CID 121117938
N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 121116559
1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea
CID 121116600
1-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121116601

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide (CID 121116451) is 5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide is O=C(NCCn1nc(-c2cccnc2)n(C2CC2)c1=O)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide?
The InChIKey is PISVZVRYFBEEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN5O2/c20-13-3-6-16(21)15(10-13)18(27)23-8-9-25-19(28)26(14-4-5-14)17(24-25)12-2-1-7-22-11-12/h1-3,6-7,10-11,14H,4-5,8-9H2,(H,23,27).
What are the key properties of 5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide?
5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide has a molecular weight of 462.74 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[2-(4-cyclopropyl-5-oxo-3-pyridin-3-yl-1,2,4-triazol-1-yl)ethyl]benzamide is sourced from PubChem (CID 121116451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).