5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole

C10H10ClN3O — CID 79601243

IUPAC5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1cccc(-c2n[nH]c(CCl)n2)c1
InChIInChI=1S/C10H10ClN3O/c1-15-8-4-2-3-7(5-8)10-12-9(6-11)13-14-10/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyBQBYNBVECNDJII-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.22
Rot. Bonds3

About 5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole

5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole (PubChem CID 79601243) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole
PubChem CID79601243
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole
SMILESCOc1cccc(-c2n[nH]c(CCl)n2)c1
InChIInChI=1S/C10H10ClN3O/c1-15-8-4-2-3-7(5-8)10-12-9(6-11)13-14-10/h2-5H,6H2,1H3,(H,12,13,14)
InChIKeyBQBYNBVECNDJII-UHFFFAOYSA-N
XLogP2.22
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxyphenyl)-3-[3-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529464
4-chloro-6-methoxy-2-(3-methoxyphenyl)pyrimidine
CID 82169427
4-(chloromethyl)-2-(3-methoxyphenyl)-6-methylpyrimidine
CID 55114193
5-(azetidin-3-yl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole
CID 84693526
3-(3-propan-2-yloxyphenyl)-5-propyl-1H-1,2,4-triazole
CID 55131382
3-(3-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 46398001
5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole
CID 79599919
5-(4-methoxyphenyl)-3-[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529375
5-[5-(3-methoxyphenyl)-1H-1,2,4-triazol-3-yl]benzene-1,3-diamine
CID 43826589
3-(cyclopropylmethylsulfonyl)-1-[3-(3-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-2-one
CID 58042583
5-(chloromethyl)-3-(furan-2-yl)-1H-1,2,4-triazole
CID 79600359
2,3,5,6-tetrakis(3-methoxyphenyl)pyrazine
CID 132941107

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole (CID 79601243) is 5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole is COc1cccc(-c2n[nH]c(CCl)n2)c1.
What is the InChIKey of 5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole?
The InChIKey is BQBYNBVECNDJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c1-15-8-4-2-3-7(5-8)10-12-9(6-11)13-14-10/h2-5H,6H2,1H3,(H,12,13,14).
What are the key properties of 5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole?
5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole has a molecular weight of 223.66 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(3-methoxyphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 79601243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).