(4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate

C18H16ClN3O2S — CID 39995225

IUPAC(4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Oc2ccc(Cl)cc2C)c1
InChIInChI=1S/C18H16ClN3O2S/c1-11-4-3-5-13(8-11)17-20-21-18(25)22(17)10-16(23)24-15-7-6-14(19)9-12(15)2/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeyBDLIMFZHSVSJFT-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.48
Rot. Bonds4

About (4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate

(4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate (PubChem CID 39995225) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
PubChem CID39995225
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name(4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)Oc2ccc(Cl)cc2C)c1
InChIInChI=1S/C18H16ClN3O2S/c1-11-4-3-5-13(8-11)17-20-21-18(25)22(17)10-16(23)24-15-7-6-14(19)9-12(15)2/h3-9H,10H2,1-2H3,(H,21,25)
InChIKeyBDLIMFZHSVSJFT-UHFFFAOYSA-N
XLogP4.48
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate?
The IUPAC name of (4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate (CID 39995225) is (4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate?
The canonical SMILES for (4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)Oc2ccc(Cl)cc2C)c1.
What is the InChIKey of (4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate?
The InChIKey is BDLIMFZHSVSJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-11-4-3-5-13(8-11)17-20-21-18(25)22(17)10-16(23)24-15-7-6-14(19)9-12(15)2/h3-9H,10H2,1-2H3,(H,21,25).
What are the key properties of (4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate?
(4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate has a molecular weight of 373.87 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate is sourced from PubChem (CID 39995225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).