N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide

C16H21N5O — CID 119763580

IUPACN-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1
InChIInChI=1S/C16H21N5O/c1-17-9-3-6-14(22)18-13-5-2-4-12(10-13)16-19-15(20-21-16)11-7-8-11/h2,4-5,10-11,17H,3,6-9H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyOFYOSXLSLIQDNN-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.29
Rot. Bonds7

About N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide

N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide (PubChem CID 119763580) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide
PubChem CID119763580
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1
InChIInChI=1S/C16H21N5O/c1-17-9-3-6-14(22)18-13-5-2-4-12(10-13)16-19-15(20-21-16)11-7-8-11/h2,4-5,10-11,17H,3,6-9H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyOFYOSXLSLIQDNN-UHFFFAOYSA-N
XLogP2.29
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 60842609
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-N'-[(2S)-3-methylbutan-2-yl]oxamide
CID 95773539
1-amino-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119311925
(Z)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 97464271
(2R,6R)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 95571034
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119763609
5-[[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 167925038
4-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707129
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]octanamide
CID 60552910
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(propan-2-ylamino)propanamide
CID 60928392
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 54862643

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide?
The IUPAC name of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide (CID 119763580) is N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1cccc(-c2n[nH]c(C3CC3)n2)c1.
What is the InChIKey of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide?
The InChIKey is OFYOSXLSLIQDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-17-9-3-6-14(22)18-13-5-2-4-12(10-13)16-19-15(20-21-16)11-7-8-11/h2,4-5,10-11,17H,3,6-9H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide?
N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide has a molecular weight of 299.38 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119763580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).