acetylene;1-phenyl-1,2,4-triazole;propane

C13H17N3 — CID 142158899

IUPACacetylene;1-phenyl-1,2,4-triazole;propane
SMILESC#C.CCC.c1ccc(-n2cncn2)cc1
InChIInChI=1S/C8H7N3.C3H8.C2H2/c1-2-4-8(5-3-1)11-7-9-6-10-11;1-3-2;1-2/h1-7H;3H2,1-2H3;1-2H
InChIKeyVLSNDHNVFMIZTO-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.93
Rot. Bonds1

About acetylene;1-phenyl-1,2,4-triazole;propane

acetylene;1-phenyl-1,2,4-triazole;propane (PubChem CID 142158899) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is acetylene;1-phenyl-1,2,4-triazole;propane.

Molecular Properties

Compound Nameacetylene;1-phenyl-1,2,4-triazole;propane
PubChem CID142158899
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Nameacetylene;1-phenyl-1,2,4-triazole;propane
SMILESC#C.CCC.c1ccc(-n2cncn2)cc1
InChIInChI=1S/C8H7N3.C3H8.C2H2/c1-2-4-8(5-3-1)11-7-9-6-10-11;1-3-2;1-2/h1-7H;3H2,1-2H3;1-2H
InChIKeyVLSNDHNVFMIZTO-UHFFFAOYSA-N
XLogP2.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
N-pentan-3-yl-4-(1,2,4-triazol-1-yl)aniline
CID 54862710
1-(4-butoxyphenyl)-1,2,4-triazole
CID 11458616
N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 167965681
1-[4-(2-methylbutyl)phenyl]-1,2,4-triazole
CID 146588062
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 43282075
N-butan-2-yl-4-(1,2,4-triazol-1-yl)aniline
CID 60928165
(E)-N-phenylmethoxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanimine
CID 42935131
1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
CID 141429794
3-(1,2,4-triazol-1-yl)benzenethiol
CID 23324544
3-(1,2,4-triazol-1-yl)phenol
CID 54592961

Frequently Asked Questions

What is the IUPAC name of acetylene;1-phenyl-1,2,4-triazole;propane?
The IUPAC name of acetylene;1-phenyl-1,2,4-triazole;propane (CID 142158899) is acetylene;1-phenyl-1,2,4-triazole;propane.
What is the SMILES notation for acetylene;1-phenyl-1,2,4-triazole;propane?
The canonical SMILES for acetylene;1-phenyl-1,2,4-triazole;propane is C#C.CCC.c1ccc(-n2cncn2)cc1.
What is the InChIKey of acetylene;1-phenyl-1,2,4-triazole;propane?
The InChIKey is VLSNDHNVFMIZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3.C3H8.C2H2/c1-2-4-8(5-3-1)11-7-9-6-10-11;1-3-2;1-2/h1-7H;3H2,1-2H3;1-2H.
What are the key properties of acetylene;1-phenyl-1,2,4-triazole;propane?
acetylene;1-phenyl-1,2,4-triazole;propane has a molecular weight of 215.30 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-phenyl-1,2,4-triazole;propane is sourced from PubChem (CID 142158899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).