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

C21H20ClN3O3S — CID 4783827

IUPAC6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(-c4ccco4)n3CC(C)C)c2cc1Cl
InChIInChI=1S/C21H20ClN3O3S/c1-12(2)10-25-20(17-5-4-6-27-17)23-24-21(25)29-11-14-8-19(26)28-18-7-13(3)16(22)9-15(14)18/h4-9,12H,10-11H2,1-3H3
InChIKeyBAWADBBFUCNPOW-UHFFFAOYSA-N
MW429.93 g/mol
LogP5.55
Rot. Bonds6

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

6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 4783827) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
PubChem CID4783827
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnc(-c4ccco4)n3CC(C)C)c2cc1Cl
InChIInChI=1S/C21H20ClN3O3S/c1-12(2)10-25-20(17-5-4-6-27-17)23-24-21(25)29-11-14-8-19(26)28-18-7-13(3)16(22)9-15(14)18/h4-9,12H,10-11H2,1-3H3
InChIKeyBAWADBBFUCNPOW-UHFFFAOYSA-N
XLogP5.55
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 4783827) is 6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is Cc1cc2oc(=O)cc(CSc3nnc(-c4ccco4)n3CC(C)C)c2cc1Cl.
What is the InChIKey of 6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
The InChIKey is BAWADBBFUCNPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-12(2)10-25-20(17-5-4-6-27-17)23-24-21(25)29-11-14-8-19(26)28-18-7-13(3)16(22)9-15(14)18/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?
6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 429.93 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 4783827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).