5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H15N7S — CID 164619249

IUPAC5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC#CCSc1nc2nc(C)cc(Nc3cc(-c4ccccc4)[nH]n3)n2n1
InChIInChI=1S/C18H15N7S/c1-3-9-26-18-21-17-19-12(2)10-16(25(17)24-18)20-15-11-14(22-23-15)13-7-5-4-6-8-13/h1,4-8,10-11H,9H2,2H3,(H2,20,22,23)
InChIKeyRISWGAMSPMILST-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.29
Rot. Bonds5

About 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164619249) has the molecular formula C18H15N7S and a molecular weight of 361.43 g/mol. Its IUPAC name is 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164619249
Molecular FormulaC18H15N7S
Molecular Weight361.43 g/mol
Exact Mass361.11
IUPAC Name5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC#CCSc1nc2nc(C)cc(Nc3cc(-c4ccccc4)[nH]n3)n2n1
InChIInChI=1S/C18H15N7S/c1-3-9-26-18-21-17-19-12(2)10-16(25(17)24-18)20-15-11-14(22-23-15)13-7-5-4-6-8-13/h1,4-8,10-11H,9H2,2H3,(H2,20,22,23)
InChIKeyRISWGAMSPMILST-UHFFFAOYSA-N
XLogP3.29
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164619249) is 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C#CCSc1nc2nc(C)cc(Nc3cc(-c4ccccc4)[nH]n3)n2n1.
What is the InChIKey of 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is RISWGAMSPMILST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7S/c1-3-9-26-18-21-17-19-12(2)10-16(25(17)24-18)20-15-11-14(22-23-15)13-7-5-4-6-8-13/h1,4-8,10-11H,9H2,2H3,(H2,20,22,23).
What are the key properties of 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 361.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164619249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).