2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C27H28ClN7S — CID 164612212

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCCc1c(C)nc2nc(SCc3ccc(Cl)cc3)nn2c1Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C27H28ClN7S/c1-3-4-6-11-22-18(2)29-26-31-27(36-17-19-12-14-21(28)15-13-19)34-35(26)25(22)30-24-16-23(32-33-24)20-9-7-5-8-10-20/h5,7-10,12-16H,3-4,6,11,17H2,1-2H3,(H2,30,32,33)
InChIKeyROFCVMMGVWFSHZ-UHFFFAOYSA-N
MW518.09 g/mol
LogP7.24
Rot. Bonds10

About 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164612212) has the molecular formula C27H28ClN7S and a molecular weight of 518.09 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164612212
Molecular FormulaC27H28ClN7S
Molecular Weight518.09 g/mol
Exact Mass517.18
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCCc1c(C)nc2nc(SCc3ccc(Cl)cc3)nn2c1Nc1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/C27H28ClN7S/c1-3-4-6-11-22-18(2)29-26-31-27(36-17-19-12-14-21(28)15-13-19)34-35(26)25(22)30-24-16-23(32-33-24)20-9-7-5-8-10-20/h5,7-10,12-16H,3-4,6,11,17H2,1-2H3,(H2,30,32,33)
InChIKeyROFCVMMGVWFSHZ-UHFFFAOYSA-N
XLogP7.24
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.09
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

7-(4-Chlorophenyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 2819376
3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
CID 5290645
2-(3-chlorophenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 9947412
2-(2,6-dichlorophenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 10111694
2-(4-chlorophenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 10133600
2-(2-chlorophenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 10270356
6-N-[(4-chlorophenyl)methyl]-1-cyclohexyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168287901
6-(4-chlorophenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1400670
1-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-3-methyl-1H-pyrazol-5-amine
CID 829543
3-(4-Chlorophenyl)-2,5-dimethyl-7-(prop-2-en-1-ylsulfanyl)pyrazolo[1,5-a]pyrimidine
CID 1835590
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(4-chlorophenyl)-4-phenylpyrazol-3-amine
CID 2405497
5-(1H-benzimidazol-2-ylsulfanylmethyl)-2-(3-chlorophenyl)-4-phenylpyrazol-3-amine
CID 2434116

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164612212) is 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCCCCc1c(C)nc2nc(SCc3ccc(Cl)cc3)nn2c1Nc1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ROFCVMMGVWFSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7S/c1-3-4-6-11-22-18(2)29-26-31-27(36-17-19-12-14-21(28)15-13-19)34-35(26)25(22)30-24-16-23(32-33-24)20-9-7-5-8-10-20/h5,7-10,12-16H,3-4,6,11,17H2,1-2H3,(H2,30,32,33).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 518.09 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164612212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).