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

C10H9ClIN3 — CID 106870865

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole
SMILESCc1ccc(Cn2cnc(I)n2)c(Cl)c1
InChIInChI=1S/C10H9ClIN3/c1-7-2-3-8(9(11)4-7)5-15-6-13-10(12)14-15/h2-4,6H,5H2,1H3
InChIKeyRRUSDTAYSLSRHX-UHFFFAOYSA-N
MW333.56 g/mol
LogP2.89
Rot. Bonds2

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

1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole (PubChem CID 106870865) has the molecular formula C10H9ClIN3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole
PubChem CID106870865
Molecular FormulaC10H9ClIN3
Molecular Weight333.56 g/mol
Exact Mass332.95
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole
SMILESCc1ccc(Cn2cnc(I)n2)c(Cl)c1
InChIInChI=1S/C10H9ClIN3/c1-7-2-3-8(9(11)4-7)5-15-6-13-10(12)14-15/h2-4,6H,5H2,1H3
InChIKeyRRUSDTAYSLSRHX-UHFFFAOYSA-N
XLogP2.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-chloro-4-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
CID 106870123
3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one
CID 106870858
[1-[(2-chloro-4-methylphenyl)methyl]imidazol-4-yl]methanamine
CID 106865995
1-[(2-chloro-4-methylphenyl)methyl]-4-(3-chloropropyl)triazole
CID 106869397
1-[(2-bromo-4-fluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 79784813
3-iodo-1-[(2-methoxyphenyl)methyl]-1,2,4-triazole
CID 79785195
[3-[(2-chloro-4-methylphenyl)methyl]-2-methylimidazol-4-yl]methanamine
CID 106870107
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 106869688
2-chloro-1-ethyl-4-methylbenzene;ethane
CID 143541856
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513082
2-chloro-1-(3-chloropropyl)-4-methylbenzene
CID 106869679

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole (CID 106870865) is 1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole is Cc1ccc(Cn2cnc(I)n2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole?
The InChIKey is RRUSDTAYSLSRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClIN3/c1-7-2-3-8(9(11)4-7)5-15-6-13-10(12)14-15/h2-4,6H,5H2,1H3.
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole?
1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole has a molecular weight of 333.56 g/mol, XLogP of 2.89, 2 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]-3-iodo-1,2,4-triazole is sourced from PubChem (CID 106870865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).