(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone

C17H16ClN3O2S — CID 19085173

IUPAC(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CO)s1
InChIInChI=1S/C17H16ClN3O2S/c1-3-11-8-13(16(23)12-6-4-5-7-14(12)18)17(24-11)21-10(2)19-20-15(21)9-22/h4-8,22H,3,9H2,1-2H3
InChIKeyVWNUCFNZAFGPCK-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.58
Rot. Bonds5

About (2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone

(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone (PubChem CID 19085173) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
PubChem CID19085173
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
SMILESCCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CO)s1
InChIInChI=1S/C17H16ClN3O2S/c1-3-11-8-13(16(23)12-6-4-5-7-14(12)18)17(24-11)21-10(2)19-20-15(21)9-22/h4-8,22H,3,9H2,1-2H3
InChIKeyVWNUCFNZAFGPCK-UHFFFAOYSA-N
XLogP3.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone (CID 19085173) is (2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone is CCc1cc(C(=O)c2ccccc2Cl)c(-n2c(C)nnc2CO)s1.
What is the InChIKey of (2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone?
The InChIKey is VWNUCFNZAFGPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-3-11-8-13(16(23)12-6-4-5-7-14(12)18)17(24-11)21-10(2)19-20-15(21)9-22/h4-8,22H,3,9H2,1-2H3.
What are the key properties of (2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone?
(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone has a molecular weight of 361.85 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone is sourced from PubChem (CID 19085173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).