N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide

C18H14N4O — CID 122137616

IUPACN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide
SMILESCn1cnnc1-c1cccc(NC(=O)C#Cc2ccccc2)c1
InChIInChI=1S/C18H14N4O/c1-22-13-19-21-18(22)15-8-5-9-16(12-15)20-17(23)11-10-14-6-3-2-4-7-14/h2-9,12-13H,1H3,(H,20,23)
InChIKeyOINYECCEKOJKEI-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.47
Rot. Bonds2

About N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide

N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide (PubChem CID 122137616) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide
PubChem CID122137616
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC NameN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide
SMILESCn1cnnc1-c1cccc(NC(=O)C#Cc2ccccc2)c1
InChIInChI=1S/C18H14N4O/c1-22-13-19-21-18(22)15-8-5-9-16(12-15)20-17(23)11-10-14-6-3-2-4-7-14/h2-9,12-13H,1H3,(H,20,23)
InChIKeyOINYECCEKOJKEI-UHFFFAOYSA-N
XLogP2.47
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.47
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

2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 114014321
2-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide;hydrochloride
CID 119293663
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 38314118
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 55125969
4-amino-2-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 80542568
(2R)-2-amino-4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 104902677
4-hydroxy-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 79204969
4-ethoxy-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39032770
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78861764
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2H-triazole-4-carboxamide
CID 112733395
3,5-dimethoxy-4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39263384
4-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pentanamide;hydrochloride
CID 120560585

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide (CID 122137616) is N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide is Cn1cnnc1-c1cccc(NC(=O)C#Cc2ccccc2)c1.
What is the InChIKey of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide?
The InChIKey is OINYECCEKOJKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c1-22-13-19-21-18(22)15-8-5-9-16(12-15)20-17(23)11-10-14-6-3-2-4-7-14/h2-9,12-13H,1H3,(H,20,23).
What are the key properties of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide?
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide has a molecular weight of 302.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 122137616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).