(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

C15H17Cl2N3O — CID 12774211

IUPAC(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)n1cncn1
InChIInChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13H,6H2,1-3H3/t13-/m1/s1
InChIKeyNSLVZQNHOCYSEE-CYBMUJFWSA-N
MW326.23 g/mol
LogP3.98
Rot. Bonds4

About (2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one

(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (PubChem CID 12774211) has the molecular formula C15H17Cl2N3O and a molecular weight of 326.23 g/mol. Its IUPAC name is (2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
PubChem CID12774211
Molecular FormulaC15H17Cl2N3O
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
SMILESCC(C)(C)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)n1cncn1
InChIInChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13H,6H2,1-3H3/t13-/m1/s1
InChIKeyNSLVZQNHOCYSEE-CYBMUJFWSA-N
XLogP3.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
1-(5,7-dichloro-3-methyl-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 70515270
1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13322931
2-bromo-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-3-one
CID 13034852
1-(4,6-dichloro-2,3-dihydro-1-benzofuran-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 13055529
9-(2-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-one
CID 91430359
1-(4-chlorophenyl)-4,4-dimethyl-1,2-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 13034853
1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70382628
1-(4-chlorophenyl)-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 159150724
1-(2,4-dichlorophenyl)-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 20518330
N-[5-chloro-2-(ethylamino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 75517942
[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate
CID 56692672

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The IUPAC name of (2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one (CID 12774211) is (2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one.
What is the SMILES notation for (2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The canonical SMILES for (2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is CC(C)(C)C(=O)[C@@H](Cc1ccc(Cl)cc1Cl)n1cncn1.
What is the InChIKey of (2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
The InChIKey is NSLVZQNHOCYSEE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13H,6H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one?
(2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one has a molecular weight of 326.23 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one is sourced from PubChem (CID 12774211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).