2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one

C16H21N3O — CID 1473425

IUPAC2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C16H21N3O/c1-11(2)14-6-8-15(9-7-14)19-12(3)17-18(16(19)20)10-13-4-5-13/h6-9,11,13H,4-5,10H2,1-3H3
InChIKeyKFKINEHTJIGTJG-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.88
Rot. Bonds4

About 2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one

2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one (PubChem CID 1473425) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one
PubChem CID1473425
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1-c1ccc(C(C)C)cc1
InChIInChI=1S/C16H21N3O/c1-11(2)14-6-8-15(9-7-14)19-12(3)17-18(16(19)20)10-13-4-5-13/h6-9,11,13H,4-5,10H2,1-3H3
InChIKeyKFKINEHTJIGTJG-UHFFFAOYSA-N
XLogP2.88
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one (CID 1473425) is 2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one is Cc1nn(CC2CC2)c(=O)n1-c1ccc(C(C)C)cc1.
What is the InChIKey of 2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one?
The InChIKey is KFKINEHTJIGTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11(2)14-6-8-15(9-7-14)19-12(3)17-18(16(19)20)10-13-4-5-13/h6-9,11,13H,4-5,10H2,1-3H3.
What are the key properties of 2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one?
2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one has a molecular weight of 271.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-5-methyl-4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 1473425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).