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

C21H27N5O — CID 121345479

IUPACN-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccc(C#N)cc1NC(=O)CCc1nnc(CCC(C)C)n1C1CC1
InChIInChI=1S/C21H27N5O/c1-14(2)4-9-19-24-25-20(26(19)17-7-8-17)10-11-21(27)23-18-12-16(13-22)6-5-15(18)3/h5-6,12,14,17H,4,7-11H2,1-3H3,(H,23,27)
InChIKeyWFMDVYQNEIARDI-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.95
Rot. Bonds8

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

N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 121345479) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound NameN-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID121345479
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC NameN-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide
SMILESCc1ccc(C#N)cc1NC(=O)CCc1nnc(CCC(C)C)n1C1CC1
InChIInChI=1S/C21H27N5O/c1-14(2)4-9-19-24-25-20(26(19)17-7-8-17)10-11-21(27)23-18-12-16(13-22)6-5-15(18)3/h5-6,12,14,17H,4,7-11H2,1-3H3,(H,23,27)
InChIKeyWFMDVYQNEIARDI-UHFFFAOYSA-N
XLogP3.95
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(3,4-dichloro-2-methylphenyl)propanamide
CID 121345674
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 90130787
3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
CID 121346061
2-(4-aminopiperidin-1-yl)-N-(5-cyano-2-methylphenyl)acetamide
CID 79327658
2-(5-cyano-2-methylanilino)-N-(3-methylbutyl)acetamide
CID 47475199
1-(2-chlorophenyl)-4-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]butan-2-one
CID 147308247
4-methyl-3-(5-methylhexan-2-ylamino)benzonitrile
CID 63477258
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-(5-cyano-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602590
2-(1-aminocyclopentyl)-N-(5-cyano-2-methylphenyl)acetamide
CID 64679673

Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide (CID 121345479) is N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide is Cc1ccc(C#N)cc1NC(=O)CCc1nnc(CCC(C)C)n1C1CC1.
What is the InChIKey of N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is WFMDVYQNEIARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-14(2)4-9-19-24-25-20(26(19)17-7-8-17)10-11-21(27)23-18-12-16(13-22)6-5-15(18)3/h5-6,12,14,17H,4,7-11H2,1-3H3,(H,23,27).
What are the key properties of N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide?
N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 365.48 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-methylphenyl)-3-[4-cyclopropyl-5-(3-methylbutyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 121345479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).