4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one

C29H21N7O2S — CID 164618317

IUPAC4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3cc(=O)oc4c3ccc3ccccc34)nc2n1
InChIInChI=1S/C29H21N7O2S/c1-17-13-25(31-24-15-23(33-34-24)19-8-3-2-4-9-19)36-28(30-17)32-29(35-36)39-16-20-14-26(37)38-27-21-10-6-5-7-18(21)11-12-22(20)27/h2-15H,16H2,1H3,(H2,31,33,34)
InChIKeyYQMXLIOZOPDNDP-UHFFFAOYSA-N
MW531.60 g/mol
LogP6.12
Rot. Bonds6

About 4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one

4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one (PubChem CID 164618317) has the molecular formula C29H21N7O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is 4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one
PubChem CID164618317
Molecular FormulaC29H21N7O2S
Molecular Weight531.60 g/mol
Exact Mass531.15
IUPAC Name4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3cc(=O)oc4c3ccc3ccccc34)nc2n1
InChIInChI=1S/C29H21N7O2S/c1-17-13-25(31-24-15-23(33-34-24)19-8-3-2-4-9-19)36-28(30-17)32-29(35-36)39-16-20-14-26(37)38-27-21-10-6-5-7-18(21)11-12-22(20)27/h2-15H,16H2,1H3,(H2,31,33,34)
InChIKeyYQMXLIOZOPDNDP-UHFFFAOYSA-N
XLogP6.12
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one?
The IUPAC name of 4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one (CID 164618317) is 4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one is Cc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3cc(=O)oc4c3ccc3ccccc34)nc2n1.
What is the InChIKey of 4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one?
The InChIKey is YQMXLIOZOPDNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N7O2S/c1-17-13-25(31-24-15-23(33-34-24)19-8-3-2-4-9-19)36-28(30-17)32-29(35-36)39-16-20-14-26(37)38-27-21-10-6-5-7-18(21)11-12-22(20)27/h2-15H,16H2,1H3,(H2,31,33,34).
What are the key properties of 4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one?
4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one has a molecular weight of 531.60 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-7-[(5-phenyl-1H-pyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanylmethyl]benzo[h]chromen-2-one is sourced from PubChem (CID 164618317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).