N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

C12H12ClN5O3 — CID 82865928

IUPACN-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)n[nH]1
InChIInChI=1S/C12H12ClN5O3/c1-6(2)10-15-11(17-16-10)12(19)14-7-3-4-9(18(20)21)8(13)5-7/h3-6H,1-2H3,(H,14,19)(H,15,16,17)
InChIKeyXUYLXCCXEBLEHG-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.74
Rot. Bonds4

About N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide

N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 82865928) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
PubChem CID82865928
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC NameN-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)n[nH]1
InChIInChI=1S/C12H12ClN5O3/c1-6(2)10-15-11(17-16-10)12(19)14-7-3-4-9(18(20)21)8(13)5-7/h3-6H,1-2H3,(H,14,19)(H,15,16,17)
InChIKeyXUYLXCCXEBLEHG-UHFFFAOYSA-N
XLogP2.74
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-N,5-N-bis(3-chloro-4-nitrophenyl)pyridine-2,5-dicarboxamide
CID 4294395
3,5-dibromo-N-(3-chloro-4-nitrophenyl)benzamide
CID 107980537
2-(azetidin-3-yl)-N-(3-chloro-4-nitrophenyl)propanamide
CID 116678757
2-bromo-N-(3-chloro-4-nitrophenyl)butanamide
CID 82864976
3-chloro-N-(3-chloro-4-nitrophenyl)pyridine-4-carboxamide
CID 79118519
3-bromo-4-chloro-N-(3-chloro-4-nitrophenyl)benzamide
CID 107999621
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
2-amino-N-(3-chloro-4-nitrophenyl)-5-methylbenzamide
CID 82865772
N-(4-bromo-3-chlorophenyl)-3-chloro-4-nitrobenzamide
CID 107619731
2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide
CID 112555883
N-(3-chloro-4-nitrophenyl)-2-fluorobenzamide
CID 18542951
5-bromo-N-(3-chloro-4-nitrophenyl)-2-methylbenzamide
CID 79012178

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide (CID 82865928) is N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)n[nH]1.
What is the InChIKey of N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is XUYLXCCXEBLEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-6(2)10-15-11(17-16-10)12(19)14-7-3-4-9(18(20)21)8(13)5-7/h3-6H,1-2H3,(H,14,19)(H,15,16,17).
What are the key properties of N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide?
N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-nitrophenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 82865928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).