4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one

C18H16N4O3S — CID 2094420

IUPAC4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1
InChIInChI=1S/C18H16N4O3S/c1-10-6-11(2)22-17(19-10)20-18(21-22)26-9-12-7-16(23)25-15-8-13(24-3)4-5-14(12)15/h4-8H,9H2,1-3H3
InChIKeyMZUPQRLJIUUCQT-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.15
Rot. Bonds4

About 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one

4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one (PubChem CID 2094420) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
PubChem CID2094420
Molecular FormulaC18H16N4O3S
Molecular Weight368.42 g/mol
Exact Mass368.09
IUPAC Name4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1
InChIInChI=1S/C18H16N4O3S/c1-10-6-11(2)22-17(19-10)20-18(21-22)26-9-12-7-16(23)25-15-8-13(24-3)4-5-14(12)15/h4-8H,9H2,1-3H3
InChIKeyMZUPQRLJIUUCQT-UHFFFAOYSA-N
XLogP3.15
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one (CID 2094420) is 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one is COc1ccc2c(CSc3nc4nc(C)cc(C)n4n3)cc(=O)oc2c1.
What is the InChIKey of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
The InChIKey is MZUPQRLJIUUCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-10-6-11(2)22-17(19-10)20-18(21-22)26-9-12-7-16(23)25-15-8-13(24-3)4-5-14(12)15/h4-8H,9H2,1-3H3.
What are the key properties of 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one?
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one has a molecular weight of 368.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-7-methoxychromen-2-one is sourced from PubChem (CID 2094420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).