3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole

C14H17ClN4O2 — CID 115398556

IUPAC3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cc(-c2nnc(CCl)n2CC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O2/c1-9(2)8-18-13(7-15)16-17-14(18)11-4-5-12(19(20)21)10(3)6-11/h4-6,9H,7-8H2,1-3H3
InChIKeyWNJUCXRKSAYVKN-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.56
Rot. Bonds5

About 3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole

3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 115398556) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID115398556
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCc1cc(-c2nnc(CCl)n2CC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O2/c1-9(2)8-18-13(7-15)16-17-14(18)11-4-5-12(19(20)21)10(3)6-11/h4-6,9H,7-8H2,1-3H3
InChIKeyWNJUCXRKSAYVKN-UHFFFAOYSA-N
XLogP3.56
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.56
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

3-(chloromethyl)-5-(3-chloro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398606
3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398693
3-(chloromethyl)-5-(3,5-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398690
[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944255
3-(chloromethyl)-4-(2-methylpropyl)-5-(3-methylsulfonylphenyl)-1,2,4-triazole
CID 115398659
3-(chloromethyl)-4-ethyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 115398128
3-(bromomethyl)-5-(3,4-dimethylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400132
3-(chloromethyl)-5-(2-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115398656
[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944243
[5-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944202
[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole (CID 115398556) is 3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole is Cc1cc(-c2nnc(CCl)n2CC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is WNJUCXRKSAYVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-9(2)8-18-13(7-15)16-17-14(18)11-4-5-12(19(20)21)10(3)6-11/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole?
3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 308.77 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(3-methyl-4-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 115398556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).