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

C19H21ClN4O3S — CID 8838368

IUPAC6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCCn1c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)nnc1N1CCOCC1
InChIInChI=1S/C19H21ClN4O3S/c1-3-24-18(23-4-6-26-7-5-23)21-22-19(24)28-11-13-9-17(25)27-16-8-12(2)15(20)10-14(13)16/h8-10H,3-7,11H2,1-2H3
InChIKeyLJLDDFVIZVTWPK-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.50
Rot. Bonds5

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

6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 8838368) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
PubChem CID8838368
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
SMILESCCn1c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)nnc1N1CCOCC1
InChIInChI=1S/C19H21ClN4O3S/c1-3-24-18(23-4-6-26-7-5-23)21-22-19(24)28-11-13-9-17(25)27-16-8-12(2)15(20)10-14(13)16/h8-10H,3-7,11H2,1-2H3
InChIKeyLJLDDFVIZVTWPK-UHFFFAOYSA-N
XLogP3.50
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

6-chloro-7-methyl-4-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 24601714
6-chloro-4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16505702
6-chloro-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 30114047
6,7-dimethyl-4-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 24591562
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 18282850
6-chloro-4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one
CID 7416827
6-chloro-7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
CID 7558337
6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7816366
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815255
7-methyl-4-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 27762512
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7465426
6-chloro-7-methyl-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41424832

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one (CID 8838368) is 6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one is CCn1c(SCc2cc(=O)oc3cc(C)c(Cl)cc23)nnc1N1CCOCC1.
What is the InChIKey of 6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is LJLDDFVIZVTWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-3-24-18(23-4-6-26-7-5-23)21-22-19(24)28-11-13-9-17(25)27-16-8-12(2)15(20)10-14(13)16/h8-10H,3-7,11H2,1-2H3.
What are the key properties of 6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one?
6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 420.92 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 8838368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).