N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide

C13H8BrClN6O — CID 167776851

IUPACN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide
SMILESO=C(Nc1cc(Br)ccc1-n1cncn1)c1ncncc1Cl
InChIInChI=1S/C13H8BrClN6O/c14-8-1-2-11(21-7-17-6-19-21)10(3-8)20-13(22)12-9(15)4-16-5-18-12/h1-7H,(H,20,22)
InChIKeyNPTUJKBMGQDYCQ-UHFFFAOYSA-N
MW379.61 g/mol
LogP2.73
Rot. Bonds3

About N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide

N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide (PubChem CID 167776851) has the molecular formula C13H8BrClN6O and a molecular weight of 379.61 g/mol. Its IUPAC name is N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide
PubChem CID167776851
Molecular FormulaC13H8BrClN6O
Molecular Weight379.61 g/mol
Exact Mass377.96
IUPAC NameN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide
SMILESO=C(Nc1cc(Br)ccc1-n1cncn1)c1ncncc1Cl
InChIInChI=1S/C13H8BrClN6O/c14-8-1-2-11(21-7-17-6-19-21)10(3-8)20-13(22)12-9(15)4-16-5-18-12/h1-7H,(H,20,22)
InChIKeyNPTUJKBMGQDYCQ-UHFFFAOYSA-N
XLogP2.73
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55573291
4-bromo-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 3274734
3,6-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]pyridine-2-carboxamide
CID 31402196
2,5-dichloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 31527228
(2S)-N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-methylbutanamide
CID 94413580
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 60608765
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 60608764
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090214
5-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 31527286
4,5-dibromo-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 31527323
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 60608856
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3,5-dinitrobenzamide
CID 55337238

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide?
The IUPAC name of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide (CID 167776851) is N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide.
What is the SMILES notation for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide?
The canonical SMILES for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide is O=C(Nc1cc(Br)ccc1-n1cncn1)c1ncncc1Cl.
What is the InChIKey of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide?
The InChIKey is NPTUJKBMGQDYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClN6O/c14-8-1-2-11(21-7-17-6-19-21)10(3-8)20-13(22)12-9(15)4-16-5-18-12/h1-7H,(H,20,22).
What are the key properties of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide?
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide has a molecular weight of 379.61 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-5-chloropyrimidine-4-carboxamide is sourced from PubChem (CID 167776851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).