N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C18H16BrN5O3 — CID 55778394

IUPACN-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(Cc1ccc(Br)cc1)NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN5O3/c1-12(8-13-2-5-15(19)6-3-13)22-18(25)14-4-7-16(17(9-14)24(26)27)23-11-20-10-21-23/h2-7,9-12H,8H2,1H3,(H,22,25)
InChIKeyMXUGDTWKPMJORB-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.30
Rot. Bonds6

About N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 55778394) has the molecular formula C18H16BrN5O3 and a molecular weight of 430.26 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID55778394
Molecular FormulaC18H16BrN5O3
Molecular Weight430.26 g/mol
Exact Mass429.04
IUPAC NameN-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(Cc1ccc(Br)cc1)NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN5O3/c1-12(8-13-2-5-15(19)6-3-13)22-18(25)14-4-7-16(17(9-14)24(26)27)23-11-20-10-21-23/h2-7,9-12H,8H2,1H3,(H,22,25)
InChIKeyMXUGDTWKPMJORB-UHFFFAOYSA-N
XLogP3.30
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-bromophenoxy)acetyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 25162808
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31790436
N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51192472
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
CID 55965177
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26975988
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 55778394) is N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CC(Cc1ccc(Br)cc1)NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is MXUGDTWKPMJORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O3/c1-12(8-13-2-5-15(19)6-3-13)22-18(25)14-4-7-16(17(9-14)24(26)27)23-11-20-10-21-23/h2-7,9-12H,8H2,1H3,(H,22,25).
What are the key properties of N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 430.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 55778394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).