lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole

C12H14LiN3 — CID 58162940

IUPAClithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2[c-]cccc2)n(C)n1.[Li+]
InChIInChI=1S/C12H14N3.Li/c1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;/h4-6,8H,3,7H2,1-2H3;/q-1;+1
InChIKeyFSHGYWDKBRKELG-UHFFFAOYSA-N
MW207.21 g/mol
LogP-0.76
Rot. Bonds3

About lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole

lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole (PubChem CID 58162940) has the molecular formula C12H14LiN3 and a molecular weight of 207.21 g/mol. Its IUPAC name is lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole.

Molecular Properties

Compound Namelithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
PubChem CID58162940
Molecular FormulaC12H14LiN3
Molecular Weight207.21 g/mol
Exact Mass207.13
IUPAC Namelithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole
SMILESCCCc1nc(-c2[c-]cccc2)n(C)n1.[Li+]
InChIInChI=1S/C12H14N3.Li/c1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;/h4-6,8H,3,7H2,1-2H3;/q-1;+1
InChIKeyFSHGYWDKBRKELG-UHFFFAOYSA-N
XLogP-0.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclohexa-1,5-dien-1-yl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89912468
5-(1,5-dimethyl-1,2,4-triazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridine
CID 10867177
(8E)-8-ethylidene-2-methyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine
CID 57609340
5-(2,2-Dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;iridium
CID 58162148
Chlorozinc(1+);1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162866
Iridium;1-methyl-5-phenyl-3-propyl-1,2,4-triazole
CID 58162909
Magnesium;5-(2,2-dimethylpropyl)-1-methyl-3-(3-methylbenzene-6-id-1-yl)-1,2,4-triazole;chloride
CID 58163012
iridium;2-methyl-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
CID 58517956
2-methyl-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide;platinum
CID 58517961
5-(2,4-Difluorobenzene-6-id-1-yl)-1-methyl-3-propyl-1,2,4-triazole;iridium
CID 59165289
2-Methyl-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299738
1,3-Dimethyl-5-phenyl-1,2,4-triazole;iridium
CID 59661674

Frequently Asked Questions

What is the IUPAC name of lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole?
The IUPAC name of lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole (CID 58162940) is lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole.
What is the SMILES notation for lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole?
The canonical SMILES for lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole is CCCc1nc(-c2[c-]cccc2)n(C)n1.[Li+].
What is the InChIKey of lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole?
The InChIKey is FSHGYWDKBRKELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N3.Li/c1-3-7-11-13-12(15(2)14-11)10-8-5-4-6-9-10;/h4-6,8H,3,7H2,1-2H3;/q-1;+1.
What are the key properties of lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole?
lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole has a molecular weight of 207.21 g/mol, XLogP of -0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-methyl-5-phenyl-3-propyl-1,2,4-triazole is sourced from PubChem (CID 58162940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).