(2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide

C14H16Cl2N4O — CID 42588516

IUPAC(2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
SMILESCc1nc(C)n(C[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C14H16Cl2N4O/c1-8(7-20-10(3)17-9(2)19-20)14(21)18-13-5-11(15)4-12(16)6-13/h4-6,8H,7H2,1-3H3,(H,18,21)/t8-/m0/s1
InChIKeyBEUYIFSYFMINMO-QMMMGPOBSA-N
MW327.22 g/mol
LogP3.48
Rot. Bonds4

About (2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide

(2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide (PubChem CID 42588516) has the molecular formula C14H16Cl2N4O and a molecular weight of 327.22 g/mol. Its IUPAC name is (2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
PubChem CID42588516
Molecular FormulaC14H16Cl2N4O
Molecular Weight327.22 g/mol
Exact Mass326.07
IUPAC Name(2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
SMILESCc1nc(C)n(C[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C14H16Cl2N4O/c1-8(7-20-10(3)17-9(2)19-20)14(21)18-13-5-11(15)4-12(16)6-13/h4-6,8H,7H2,1-3H3,(H,18,21)/t8-/m0/s1
InChIKeyBEUYIFSYFMINMO-QMMMGPOBSA-N
XLogP3.48
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 42588518
(2R)-N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 40793214
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-(4-methoxyphenyl)-2-methylpropanamide
CID 42588525
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 42588585
(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanehydrazide
CID 39730547
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 70833134
N-(3,5-dichlorophenyl)-2-methylpropanamide
CID 797394
N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide
CID 46971844
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] propanoate
CID 7860279
(2S,3S)-2-amino-N-(3,5-dichlorophenyl)-3-methylpentanamide
CID 42314535
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylpropanamide
CID 4865030
N-(3,5-dichlorophenyl)-2-(5-methyl-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420133

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide?
The IUPAC name of (2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide (CID 42588516) is (2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide.
What is the SMILES notation for (2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide?
The canonical SMILES for (2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide is Cc1nc(C)n(C[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of (2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide?
The InChIKey is BEUYIFSYFMINMO-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16Cl2N4O/c1-8(7-20-10(3)17-9(2)19-20)14(21)18-13-5-11(15)4-12(16)6-13/h4-6,8H,7H2,1-3H3,(H,18,21)/t8-/m0/s1.
What are the key properties of (2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide?
(2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide has a molecular weight of 327.22 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dichlorophenyl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropanamide is sourced from PubChem (CID 42588516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).