3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C10H8BrClN4O — CID 86785577

IUPAC3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ncn[nH]1)c1cccc(Br)c1Cl
InChIInChI=1S/C10H8BrClN4O/c11-7-3-1-2-6(9(7)12)10(17)13-4-8-14-5-15-16-8/h1-3,5H,4H2,(H,13,17)(H,14,15,16)
InChIKeyFXOSGOXRBGSMOK-UHFFFAOYSA-N
MW315.56 g/mol
LogP2.15
Rot. Bonds3

About 3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 86785577) has the molecular formula C10H8BrClN4O and a molecular weight of 315.56 g/mol. Its IUPAC name is 3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID86785577
Molecular FormulaC10H8BrClN4O
Molecular Weight315.56 g/mol
Exact Mass313.96
IUPAC Name3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ncn[nH]1)c1cccc(Br)c1Cl
InChIInChI=1S/C10H8BrClN4O/c11-7-3-1-2-6(9(7)12)10(17)13-4-8-14-5-15-16-8/h1-3,5H,4H2,(H,13,17)(H,14,15,16)
InChIKeyFXOSGOXRBGSMOK-UHFFFAOYSA-N
XLogP2.15
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103854320
2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 79719718
3-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-carboxamide
CID 60982075
3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 115549169
3-bromo-2-chloro-N-(2-hydroxyethyl)benzamide
CID 103993764
3-bromo-4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 113244827
2-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 115931273
4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)-2-(trifluoromethyl)benzamide
CID 103925236
3-iodo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60983434
3-chloro-6-hydrazinyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-carboxamide
CID 64524391
N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
CID 60982202
3-bromo-2-chloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 103975255

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 86785577) is 3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is O=C(NCc1ncn[nH]1)c1cccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is FXOSGOXRBGSMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN4O/c11-7-3-1-2-6(9(7)12)10(17)13-4-8-14-5-15-16-8/h1-3,5H,4H2,(H,13,17)(H,14,15,16).
What are the key properties of 3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 315.56 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 86785577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).