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

C19H19N3O3S — CID 9025611

IUPAC4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(C4CC4)n3C3CC3)cc(=O)oc2c1
InChIInChI=1S/C19H19N3O3S/c1-24-14-6-7-15-12(8-17(23)25-16(15)9-14)10-26-19-21-20-18(11-2-3-11)22(19)13-4-5-13/h6-9,11,13H,2-5,10H2,1H3
InChIKeyNWAJNURMRUVQNS-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.90
Rot. Bonds6

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

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 9025611) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID9025611
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nnc(C4CC4)n3C3CC3)cc(=O)oc2c1
InChIInChI=1S/C19H19N3O3S/c1-24-14-6-7-15-12(8-17(23)25-16(15)9-14)10-26-19-21-20-18(11-2-3-11)22(19)13-4-5-13/h6-9,11,13H,2-5,10H2,1H3
InChIKeyNWAJNURMRUVQNS-UHFFFAOYSA-N
XLogP3.90
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.90
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 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one (CID 9025611) is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3nnc(C4CC4)n3C3CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is NWAJNURMRUVQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-24-14-6-7-15-12(8-17(23)25-16(15)9-14)10-26-19-21-20-18(11-2-3-11)22(19)13-4-5-13/h6-9,11,13H,2-5,10H2,1H3.
What are the key properties of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one?
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 369.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 9025611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).