4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one

C22H20ClN3O4S — CID 3431081

IUPAC4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOCCn1c(SCc2cc(=O)oc3cc(OC)ccc23)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O4S/c1-28-10-9-26-21(14-3-5-16(23)6-4-14)24-25-22(26)31-13-15-11-20(27)30-19-12-17(29-2)7-8-18(15)19/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyFLMLAKLWVVEYHC-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.65
Rot. Bonds8

About 4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one

4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 3431081) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID3431081
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOCCn1c(SCc2cc(=O)oc3cc(OC)ccc23)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3O4S/c1-28-10-9-26-21(14-3-5-16(23)6-4-14)24-25-22(26)31-13-15-11-20(27)30-19-12-17(29-2)7-8-18(15)19/h3-8,11-12H,9-10,13H2,1-2H3
InChIKeyFLMLAKLWVVEYHC-UHFFFAOYSA-N
XLogP4.65
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 5108141
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3447481
1-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 3973528
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-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 18282850
7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 31719849
6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16505702
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dimethoxyphenyl)ethanone
CID 2638561
4-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 3376016
7-methoxy-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7816378
4-[[4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 30515296
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2193534

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one (CID 3431081) is 4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is COCCn1c(SCc2cc(=O)oc3cc(OC)ccc23)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is FLMLAKLWVVEYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-28-10-9-26-21(14-3-5-16(23)6-4-14)24-25-22(26)31-13-15-11-20(27)30-19-12-17(29-2)7-8-18(15)19/h3-8,11-12H,9-10,13H2,1-2H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one?
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 457.94 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 3431081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).