1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole

C9H7ClN4O2 — CID 973667

IUPAC1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C9H7ClN4O2/c10-8-3-1-7(2-4-8)5-13-6-11-9(12-13)14(15)16/h1-4,6H,5H2
InChIKeyIMYZTYPCBUTFAM-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.89
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole

1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole (PubChem CID 973667) has the molecular formula C9H7ClN4O2 and a molecular weight of 238.63 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
PubChem CID973667
Molecular FormulaC9H7ClN4O2
Molecular Weight238.63 g/mol
Exact Mass238.03
IUPAC Name1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C9H7ClN4O2/c10-8-3-1-7(2-4-8)5-13-6-11-9(12-13)14(15)16/h1-4,6H,5H2
InChIKeyIMYZTYPCBUTFAM-UHFFFAOYSA-N
XLogP1.89
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.89
H-Bond Donors ≤ 50
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

1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
6-chloro-2-[(3-nitro-1,2,4-triazol-1-yl)methyl]imidazo[1,2-a]pyridine
CID 47290059
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide
CID 4772348
1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole
CID 47058564
1-[(4-chlorophenyl)methyl]-3-methyl-1,2,4-triazole
CID 174891258
3-(3-chlorophenyl)-2-methoxy-5-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridine
CID 90415803
1-[(4-chlorophenyl)methyl]-1,2,4-triazole-3-carboxylic acid
CID 83824543
1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole
CID 47058524
N-[(4-chlorophenyl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 5204604
5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline
CID 47058562
6-chloro-2-[(4-chlorophenyl)methyl]-5-nitroindazole
CID 59148050

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole (CID 973667) is 1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
The InChIKey is IMYZTYPCBUTFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O2/c10-8-3-1-7(2-4-8)5-13-6-11-9(12-13)14(15)16/h1-4,6H,5H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole?
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole has a molecular weight of 238.63 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 973667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).