[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone

C17H13ClIN3O — CID 21488616

IUPAC[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESCc1nnc(CI)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H13ClIN3O/c1-11-20-21-16(10-19)22(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyGTRWBBPANWZXAU-UHFFFAOYSA-N
MW437.67 g/mol
LogP4.40
Rot. Bonds4

About [5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone

[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (PubChem CID 21488616) has the molecular formula C17H13ClIN3O and a molecular weight of 437.67 g/mol. Its IUPAC name is [5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
PubChem CID21488616
Molecular FormulaC17H13ClIN3O
Molecular Weight437.67 g/mol
Exact Mass436.98
IUPAC Name[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESCc1nnc(CI)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C17H13ClIN3O/c1-11-20-21-16(10-19)22(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyGTRWBBPANWZXAU-UHFFFAOYSA-N
XLogP4.40
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.67
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (CID 21488616) is [5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is Cc1nnc(CI)n1-c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The InChIKey is GTRWBBPANWZXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClIN3O/c1-11-20-21-16(10-19)22(11)15-8-7-13(18)9-14(15)17(23)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of [5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
[5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone has a molecular weight of 437.67 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-(iodomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 21488616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).