N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide

C12H12N4O — CID 139018828

IUPACN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C12H12N4O/c1-2-11(17)13-7-9-4-3-5-10(6-9)12-14-8-15-16-12/h2-6,8H,1,7H2,(H,13,17)(H,14,15,16)
InChIKeyAUCVUBCVBGCFSQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.27
Rot. Bonds4

About N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide

N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide (PubChem CID 139018828) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide
PubChem CID139018828
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC NameN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C12H12N4O/c1-2-11(17)13-7-9-4-3-5-10(6-9)12-14-8-15-16-12/h2-6,8H,1,7H2,(H,13,17)(H,14,15,16)
InChIKeyAUCVUBCVBGCFSQ-UHFFFAOYSA-N
XLogP1.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1-hydroxycycloheptyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 111426908
1,2-dimethyl-1-pent-4-enyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 109497830
2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790370
1-[[(1R,2R)-2-phenylcyclopropyl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 97081626
1-hept-6-enyl-1,2-dimethyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 109483786
(2S)-2-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 111428347
1-(2,2-diphenylethyl)-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111796619
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796324
N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 60977964
3-(hydroxymethyl)-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboxamide
CID 111414367
1-(2-cyclopropyloxan-4-yl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
CID 86793317
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]benzamide
CID 146132046

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide (CID 139018828) is N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is AUCVUBCVBGCFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-11(17)13-7-9-4-3-5-10(6-9)12-14-8-15-16-12/h2-6,8H,1,7H2,(H,13,17)(H,14,15,16).
What are the key properties of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide?
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 228.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 139018828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).