5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one

C17H16ClN5O — CID 137196585

IUPAC5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnc(C3CC3)[nH]c2=O)n(-c2ccc(Cl)cc2C)n1
InChIInChI=1S/C17H16ClN5O/c1-9-7-12(18)5-6-14(9)23-16(20-10(2)22-23)13-8-19-15(11-3-4-11)21-17(13)24/h5-8,11H,3-4H2,1-2H3,(H,19,21,24)
InChIKeyOEXJBIVTJOGQTM-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.17
Rot. Bonds3

About 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one

5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 137196585) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one
PubChem CID137196585
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnc(C3CC3)[nH]c2=O)n(-c2ccc(Cl)cc2C)n1
InChIInChI=1S/C17H16ClN5O/c1-9-7-12(18)5-6-14(9)23-16(20-10(2)22-23)13-8-19-15(11-3-4-11)21-17(13)24/h5-8,11H,3-4H2,1-2H3,(H,19,21,24)
InChIKeyOEXJBIVTJOGQTM-UHFFFAOYSA-N
XLogP3.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

6-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 50958318
2-cyclopropyl-4-(2,4-dichlorophenyl)-5-methyl-1H-pyrimidin-6-one
CID 136692866
1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole
CID 95200424
2-[2-(4-chloro-2-methylphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethanamine
CID 98020555
5-methyl-2-pyrrolidin-3-yl-1H-pyrimidin-6-one
CID 84656984
1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
CID 82080534
(5R)-5-[2-(4-chloro-2-methylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 50960929
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CID 82195213
[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine
CID 82195258
1-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61288079
[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one (CID 137196585) is 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one is Cc1nc(-c2cnc(C3CC3)[nH]c2=O)n(-c2ccc(Cl)cc2C)n1.
What is the InChIKey of 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is OEXJBIVTJOGQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-9-7-12(18)5-6-14(9)23-16(20-10(2)22-23)13-8-19-15(11-3-4-11)21-17(13)24/h5-8,11H,3-4H2,1-2H3,(H,19,21,24).
What are the key properties of 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one?
5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 341.80 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-2-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]-2-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137196585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).