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

C9H14N4O — CID 139021125

IUPACN-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1ncn(C)n1
InChIInChI=1S/C9H14N4O/c1-3-9(14)10-6-4-5-8-11-7-13(2)12-8/h3,7H,1,4-6H2,2H3,(H,10,14)
InChIKeyPGCYTMAPWNXSMM-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.05
Rot. Bonds5

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

N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide (PubChem CID 139021125) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide
PubChem CID139021125
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC NameN-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide
SMILESC=CC(=O)NCCCc1ncn(C)n1
InChIInChI=1S/C9H14N4O/c1-3-9(14)10-6-4-5-8-11-7-13(2)12-8/h3,7H,1,4-6H2,2H3,(H,10,14)
InChIKeyPGCYTMAPWNXSMM-UHFFFAOYSA-N
XLogP0.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
(E)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]but-2-enamide
CID 103886026
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-3-oxobutanamide
CID 80682025
2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981
3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682330
6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
CID 80688771
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pentanamide
CID 103797782
3,3-dimethyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]butanoic acid
CID 116537348
3-(2-methoxyethoxy)-N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 126835286
3-amino-2-methoxy-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 106113202
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 115688654

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide?
The IUPAC name of N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide (CID 139021125) is N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide.
What is the SMILES notation for N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide?
The canonical SMILES for N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide is C=CC(=O)NCCCc1ncn(C)n1.
What is the InChIKey of N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide?
The InChIKey is PGCYTMAPWNXSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-3-9(14)10-6-4-5-8-11-7-13(2)12-8/h3,7H,1,4-6H2,2H3,(H,10,14).
What are the key properties of N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide?
N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide has a molecular weight of 194.24 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methyl-1,2,4-triazol-3-yl)propyl]prop-2-enamide is sourced from PubChem (CID 139021125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).