3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide

C20H26Cl2N4O — CID 121345674

IUPAC3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide
SMILESCc1c(NC(=O)CCc2nnc(CCC(C)C)n2C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C20H26Cl2N4O/c1-12(2)4-9-17-24-25-18(26(17)14-5-6-14)10-11-19(27)23-16-8-7-15(21)20(22)13(16)3/h7-8,12,14H,4-6,9-11H2,1-3H3,(H,23,27)
InChIKeyJRNSSOQCIHWTSI-UHFFFAOYSA-N
MW409.36 g/mol
LogP5.39
Rot. Bonds8

About 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide

3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide (PubChem CID 121345674) has the molecular formula C20H26Cl2N4O and a molecular weight of 409.36 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide
PubChem CID121345674
Molecular FormulaC20H26Cl2N4O
Molecular Weight409.36 g/mol
Exact Mass408.15
IUPAC Name3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide
SMILESCc1c(NC(=O)CCc2nnc(CCC(C)C)n2C2CC2)ccc(Cl)c1Cl
InChIInChI=1S/C20H26Cl2N4O/c1-12(2)4-9-17-24-25-18(26(17)14-5-6-14)10-11-19(27)23-16-8-7-15(21)20(22)13(16)3/h7-8,12,14H,4-6,9-11H2,1-3H3,(H,23,27)
InChIKeyJRNSSOQCIHWTSI-UHFFFAOYSA-N
XLogP5.39
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.36
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2-methylphenyl)propanamide
CID 90130853
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide
CID 74222100
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 90130787
N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide
CID 121345479
4-[5-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-N,2,2-trimethylbutanamide
CID 121345496
1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one
CID 147308247
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
CID 121346061
4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-1-(2,3-dihydro-1H-inden-1-yl)butan-2-one
CID 159050202
N-(3-chloro-2-methylphenyl)-3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]propanamide
CID 121345817
3-[4-ethyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-naphthalen-1-ylpropanamide
CID 121345821
2-[[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300697
1-(3-chloro-2-methylphenyl)-4-[4-cyclopropyl-5-[1-(2-methylpropanoyl)azetidin-3-yl]-1,2,4-triazol-3-yl]butan-2-one
CID 161366895

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide?
The IUPAC name of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide (CID 121345674) is 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide?
The canonical SMILES for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide is Cc1c(NC(=O)CCc2nnc(CCC(C)C)n2C2CC2)ccc(Cl)c1Cl.
What is the InChIKey of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide?
The InChIKey is JRNSSOQCIHWTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O/c1-12(2)4-9-17-24-25-18(26(17)14-5-6-14)10-11-19(27)23-16-8-7-15(21)20(22)13(16)3/h7-8,12,14H,4-6,9-11H2,1-3H3,(H,23,27).
What are the key properties of 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide?
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide has a molecular weight of 409.36 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-(3,4-dichloro-2-methylphenyl)propanamide is sourced from PubChem (CID 121345674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).