N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide

C14H14N4O — CID 146097973

IUPACN-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide
SMILESCC#CC(=O)NCCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H14N4O/c1-2-6-14(19)15-10-9-12-11-16-18(17-12)13-7-4-3-5-8-13/h3-5,7-8,11H,9-10H2,1H3,(H,15,19)
InChIKeyBQTYLWNATIEZTD-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.95
Rot. Bonds4

About N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide

N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide (PubChem CID 146097973) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide.

Molecular Properties

Compound NameN-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide
PubChem CID146097973
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC NameN-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide
SMILESCC#CC(=O)NCCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C14H14N4O/c1-2-6-14(19)15-10-9-12-11-16-18(17-12)13-7-4-3-5-8-13/h3-5,7-8,11H,9-10H2,1H3,(H,15,19)
InChIKeyBQTYLWNATIEZTD-UHFFFAOYSA-N
XLogP0.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-N-[2-(2-phenyltriazol-4-yl)ethyl]benzamide
CID 146152234
3-fluoro-N-[2-(2-phenyltriazol-4-yl)ethyl]benzamide
CID 146152232
2-fluoro-3-methyl-N-[2-(2-phenyltriazol-4-yl)ethyl]benzamide
CID 146152227
5-[2-(2-phenyltriazol-4-yl)ethylamino]pyrazine-2-carboxylic acid
CID 166401660
2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 39871069
3-fluoro-N-[2-(2-phenyltriazol-4-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 146152245
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625
N-[(2-phenyltriazol-4-yl)methyl]ethanamine;hydrochloride
CID 71758233
4-[(2-phenyltriazol-4-yl)methylcarbamoyl]benzoic acid
CID 167931495
3-[[methyl-[(2-phenyltriazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 122017669
3-methyl-1-(2-phenyltriazol-4-yl)but-3-en-1-one
CID 105112598
methyl 4-[(2-phenyltriazol-4-yl)methylamino]butanoate
CID 60782497

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide?
The IUPAC name of N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide (CID 146097973) is N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide.
What is the SMILES notation for N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide?
The canonical SMILES for N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide is CC#CC(=O)NCCc1cnn(-c2ccccc2)n1.
What is the InChIKey of N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide?
The InChIKey is BQTYLWNATIEZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-2-6-14(19)15-10-9-12-11-16-18(17-12)13-7-4-3-5-8-13/h3-5,7-8,11H,9-10H2,1H3,(H,15,19).
What are the key properties of N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide?
N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide has a molecular weight of 254.29 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-phenyltriazol-4-yl)ethyl]but-2-ynamide is sourced from PubChem (CID 146097973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).