4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole

C12H13ClN4O2 — CID 113374553

IUPAC4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole
SMILESCc1cc([N+](=O)[O-])ccc1-n1cc(CCCCl)nn1
InChIInChI=1S/C12H13ClN4O2/c1-9-7-11(17(18)19)4-5-12(9)16-8-10(14-15-16)3-2-6-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyBEDKTTUWUUJTQQ-UHFFFAOYSA-N
MW280.72 g/mol
LogP2.66
Rot. Bonds5

About 4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole

4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole (PubChem CID 113374553) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole
PubChem CID113374553
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole
SMILESCc1cc([N+](=O)[O-])ccc1-n1cc(CCCCl)nn1
InChIInChI=1S/C12H13ClN4O2/c1-9-7-11(17(18)19)4-5-12(9)16-8-10(14-15-16)3-2-6-13/h4-5,7-8H,2-3,6H2,1H3
InChIKeyBEDKTTUWUUJTQQ-UHFFFAOYSA-N
XLogP2.66
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanol
CID 62399567
N-methyl-1-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]methanamine
CID 66205884
4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
CID 113374554
2-[1-(2-methyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
CID 63998114
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66204273
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66206706
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
CID 104668362
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
CID 116641645
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277
4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole?
The IUPAC name of 4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole (CID 113374553) is 4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole.
What is the SMILES notation for 4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole?
The canonical SMILES for 4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole is Cc1cc([N+](=O)[O-])ccc1-n1cc(CCCCl)nn1.
What is the InChIKey of 4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole?
The InChIKey is BEDKTTUWUUJTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-9-7-11(17(18)19)4-5-12(9)16-8-10(14-15-16)3-2-6-13/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole?
4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole has a molecular weight of 280.72 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole is sourced from PubChem (CID 113374553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).