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

C11H11ClN4O2 — CID 113374554

IUPAC4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cccc(-n2cc(CCCCl)nn2)c1
InChIInChI=1S/C11H11ClN4O2/c12-6-2-3-9-8-15(14-13-9)10-4-1-5-11(7-10)16(17)18/h1,4-5,7-8H,2-3,6H2
InChIKeyKCQSFYGDDDIMFZ-UHFFFAOYSA-N
MW266.69 g/mol
LogP2.35
Rot. Bonds5

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

4-(3-chloropropyl)-1-(3-nitrophenyl)triazole (PubChem CID 113374554) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-(3-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
PubChem CID113374554
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Name4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
SMILESO=[N+]([O-])c1cccc(-n2cc(CCCCl)nn2)c1
InChIInChI=1S/C11H11ClN4O2/c12-6-2-3-9-8-15(14-13-9)10-4-1-5-11(7-10)16(17)18/h1,4-5,7-8H,2-3,6H2
InChIKeyKCQSFYGDDDIMFZ-UHFFFAOYSA-N
XLogP2.35
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 52.35
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'}

Analyze 4-(3-chloropropyl)-1-(3-nitrophenyl)triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
4-(3-chloropropyl)-1-(2-methyl-4-nitrophenyl)triazole
CID 113374553
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
4-(2-chloroethyl)-1-(4-chloro-3-nitrophenyl)triazole
CID 62401160
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660
2-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]-5-prop-2-enylphenol
CID 118731829
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
CID 59052586
2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline
CID 47092326
N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
CID 126833761
1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 119513445
4-(3-chloropropyl)-1-(4-fluoro-3-methoxyphenyl)triazole
CID 114840800
3-[1-(3-bromophenyl)triazol-4-yl]propan-1-amine
CID 106220469

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-(3-nitrophenyl)triazole?
The IUPAC name of 4-(3-chloropropyl)-1-(3-nitrophenyl)triazole (CID 113374554) is 4-(3-chloropropyl)-1-(3-nitrophenyl)triazole.
What is the SMILES notation for 4-(3-chloropropyl)-1-(3-nitrophenyl)triazole?
The canonical SMILES for 4-(3-chloropropyl)-1-(3-nitrophenyl)triazole is O=[N+]([O-])c1cccc(-n2cc(CCCCl)nn2)c1.
What is the InChIKey of 4-(3-chloropropyl)-1-(3-nitrophenyl)triazole?
The InChIKey is KCQSFYGDDDIMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c12-6-2-3-9-8-15(14-13-9)10-4-1-5-11(7-10)16(17)18/h1,4-5,7-8H,2-3,6H2.
What are the key properties of 4-(3-chloropropyl)-1-(3-nitrophenyl)triazole?
4-(3-chloropropyl)-1-(3-nitrophenyl)triazole has a molecular weight of 266.69 g/mol, XLogP of 2.35, 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-(3-nitrophenyl)triazole is sourced from PubChem (CID 113374554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).