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

C12H13ClN4O2 — CID 113482777

IUPAC4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
SMILESCCC(Cl)c1cn(-c2ccc(C)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H13ClN4O2/c1-3-9(13)10-7-16(15-14-10)11-5-4-8(2)6-12(11)17(18)19/h4-7,9H,3H2,1-2H3
InChIKeyFYWBEJGBMOGRBZ-UHFFFAOYSA-N
MW280.72 g/mol
LogP3.17
Rot. Bonds4

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

4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole (PubChem CID 113482777) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
PubChem CID113482777
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Name4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
SMILESCCC(Cl)c1cn(-c2ccc(C)cc2[N+](=O)[O-])nn1
InChIInChI=1S/C12H13ClN4O2/c1-3-9(13)10-7-16(15-14-10)11-5-4-8(2)6-12(11)17(18)19/h4-7,9H,3H2,1-2H3
InChIKeyFYWBEJGBMOGRBZ-UHFFFAOYSA-N
XLogP3.17
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.17
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

4-(1-chloropropyl)-1-(2-nitrophenyl)triazole
CID 113482774
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
1-[1-(4-chloro-2-nitrophenyl)triazol-4-yl]ethanol
CID 81444368
1-[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226952
1-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]ethanol
CID 112557868
4-(1-chloroethyl)-1-(4-methoxy-2-nitrophenyl)triazole
CID 81444524
4-(1-bromoethyl)-1-(4-chloro-2-nitrophenyl)triazole
CID 81444786
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
4-(1-chloropropyl)-1-(1,3-dimethylpyrazol-4-yl)triazole
CID 102807363
1-[1-(2-nitrophenyl)triazol-4-yl]propan-1-ol
CID 113482580
1-[1-(5-chloro-2-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106226959
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole?
The IUPAC name of 4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole (CID 113482777) is 4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole?
The canonical SMILES for 4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole is CCC(Cl)c1cn(-c2ccc(C)cc2[N+](=O)[O-])nn1.
What is the InChIKey of 4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole?
The InChIKey is FYWBEJGBMOGRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-3-9(13)10-7-16(15-14-10)11-5-4-8(2)6-12(11)17(18)19/h4-7,9H,3H2,1-2H3.
What are the key properties of 4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole?
4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole has a molecular weight of 280.72 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole is sourced from PubChem (CID 113482777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).