1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole

C13H15Cl2N3 — CID 106869397

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole
SMILESCc1ccc(Cn2cc(CCCCl)nn2)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3/c1-10-4-5-11(13(15)7-10)8-18-9-12(16-17-18)3-2-6-14/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyBXLXQYNXZFEYQN-UHFFFAOYSA-N
MW284.19 g/mol
LogP3.46
Rot. Bonds5

About 1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole

1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole (PubChem CID 106869397) has the molecular formula C13H15Cl2N3 and a molecular weight of 284.19 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole
PubChem CID106869397
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole
SMILESCc1ccc(Cn2cc(CCCCl)nn2)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3/c1-10-4-5-11(13(15)7-10)8-18-9-12(16-17-18)3-2-6-14/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyBXLXQYNXZFEYQN-UHFFFAOYSA-N
XLogP3.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 106870740
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 106869351
2-chloro-1-(3-chloropropyl)-4-methylbenzene
CID 106869679
4-[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539145
4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
CID 62395142
4-(3-chloropropyl)-1-[(3,5-difluorophenyl)methyl]triazole
CID 105407956
[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methanol
CID 62402021
4-(3-chloropropyl)-1-[(3,4-difluorophenyl)methyl]triazole
CID 113374613
N-[[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193808
1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole
CID 106870865
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole (CID 106869397) is 1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole is Cc1ccc(Cn2cc(CCCCl)nn2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole?
The InChIKey is BXLXQYNXZFEYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3/c1-10-4-5-11(13(15)7-10)8-18-9-12(16-17-18)3-2-6-14/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole?
1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole has a molecular weight of 284.19 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole is sourced from PubChem (CID 106869397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).