6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

C21H17Cl2N3O2S — CID 16505702

IUPAC6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCCn1c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2N3O2S/c1-3-26-20(13-4-6-15(22)7-5-13)24-25-21(26)29-11-14-9-19(27)28-18-8-12(2)17(23)10-16(14)18/h4-10H,3,11H2,1-2H3
InChIKeyIYEMJQUJMDNCDN-UHFFFAOYSA-N
MW446.36 g/mol
LogP5.98
Rot. Bonds5

About 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 16505702) has the molecular formula C21H17Cl2N3O2S and a molecular weight of 446.36 g/mol. Its IUPAC name is 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
PubChem CID16505702
Molecular FormulaC21H17Cl2N3O2S
Molecular Weight446.36 g/mol
Exact Mass445.04
IUPAC Name6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCCn1c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2N3O2S/c1-3-26-20(13-4-6-15(22)7-5-13)24-25-21(26)29-11-14-9-19(27)28-18-8-12(2)17(23)10-16(14)18/h4-10H,3,11H2,1-2H3
InChIKeyIYEMJQUJMDNCDN-UHFFFAOYSA-N
XLogP5.98
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one with MolForge

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Related Compounds

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 18282850
6-chloro-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 30114047
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3447481
6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 8838368
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815255
6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7816366
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 3431081
4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 5108141
6-chloro-7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
CID 7558337
6-chloro-7-ethyl-4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 112784951
4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3376016
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 16505702) is 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is CCn1c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is IYEMJQUJMDNCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2S/c1-3-26-20(13-4-6-15(22)7-5-13)24-25-21(26)29-11-14-9-19(27)28-18-8-12(2)17(23)10-16(14)18/h4-10H,3,11H2,1-2H3.
What are the key properties of 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 446.36 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 16505702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).