4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one

C14H15ClF3N5O — CID 3720200

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H15ClF3N5O/c1-8-20-22(7-9-3-4-9)13(24)23(8)21(2)12-11(15)5-10(6-19-12)14(16,17)18/h5-6,9H,3-4,7H2,1-2H3
InChIKeyQDXUAQBOUYZXMH-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.73
Rot. Bonds4

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 3720200) has the molecular formula C14H15ClF3N5O and a molecular weight of 361.76 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID3720200
Molecular FormulaC14H15ClF3N5O
Molecular Weight361.76 g/mol
Exact Mass361.09
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(CC2CC2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H15ClF3N5O/c1-8-20-22(7-9-3-4-9)13(24)23(8)21(2)12-11(15)5-10(6-19-12)14(16,17)18/h5-6,9H,3-4,7H2,1-2H3
InChIKeyQDXUAQBOUYZXMH-UHFFFAOYSA-N
XLogP2.73
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-2,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3386297
2-{4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl](methyl)amino]-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile
CID 4252437
2-Chlorobenzaldehyde 1-[5-chloro-3-(trifluoromethyl)-2-pyridyl]-1-methylhydrazone
CID 9580522
4-Chlorobenzaldehyde 1-[5-chloro-3-(trifluoromethyl)-2-pyridyl]-1-methylhydrazone
CID 9580524
N''-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N''-methylcarbonic dihydrazide
CID 1481929
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,6-dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3391076
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 3519223
1-[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]piperidin-1-yl]ethanone
CID 3561796
2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 3652185
2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 3708437
4-amino-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2(1H)-pyrimidinone
CID 1475958
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylpropanamide
CID 2333297

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one (CID 3720200) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(CC2CC2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is QDXUAQBOUYZXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5O/c1-8-20-22(7-9-3-4-9)13(24)23(8)21(2)12-11(15)5-10(6-19-12)14(16,17)18/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 361.76 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2-(cyclopropylmethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 3720200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).