3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C15H17N5O — CID 81460881

IUPAC3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2ncn[nH]2)cc1C#CCN
InChIInChI=1S/C15H17N5O/c1-11-4-5-13(9-12(11)3-2-7-16)15(21)17-8-6-14-18-10-19-20-14/h4-5,9-10H,6-8,16H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyUOXKCIWSGVWRBP-UHFFFAOYSA-N
MW283.34 g/mol
LogP0.40
Rot. Bonds4

About 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 81460881) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID81460881
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCc2ncn[nH]2)cc1C#CCN
InChIInChI=1S/C15H17N5O/c1-11-4-5-13(9-12(11)3-2-7-16)15(21)17-8-6-14-18-10-19-20-14/h4-5,9-10H,6-8,16H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyUOXKCIWSGVWRBP-UHFFFAOYSA-N
XLogP0.40
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64548149
3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide
CID 81460605
3-(3-aminoprop-1-ynyl)-4-methyl-N-(2-thiophen-2-ylethyl)benzamide
CID 81459366
3-(3-aminoprop-1-ynyl)-4-methyl-N-pentylbenzamide
CID 81475687
5-(3-aminoprop-1-ynyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-2-carboxamide
CID 64523961
3-(3-aminoprop-1-ynyl)-N-(2-cyclopropylethyl)-4-methylbenzamide
CID 81475974
4-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64523789
3-(3-aminoprop-1-ynyl)-4-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406870
ethyl 2-[[3-(3-aminoprop-1-ynyl)-4-methylbenzoyl]amino]acetate
CID 81475690
3-(3-aminoprop-1-ynyl)-N-benzyl-4-methylbenzamide
CID 81458811
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 81459933
3-(3-aminoprop-1-ynyl)-N-(2,3-dimethylbutyl)-4-methylbenzamide
CID 81475696

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 81460881) is 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is Cc1ccc(C(=O)NCCc2ncn[nH]2)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is UOXKCIWSGVWRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-11-4-5-13(9-12(11)3-2-7-16)15(21)17-8-6-14-18-10-19-20-14/h4-5,9-10H,6-8,16H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 283.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 81460881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).