(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane

C21H18N3P — CID 5057211

IUPAC(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane
SMILESCn1c(-c2ccccc2)nnc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N3P/c1-24-20(17-11-5-2-6-12-17)22-23-21(24)25(18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyXDINPWBBJAZJGJ-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.24
Rot. Bonds4

About (4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane

(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane (PubChem CID 5057211) has the molecular formula C21H18N3P and a molecular weight of 343.37 g/mol. Its IUPAC name is (4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane.

Molecular Properties

Compound Name(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane
PubChem CID5057211
Molecular FormulaC21H18N3P
Molecular Weight343.37 g/mol
Exact Mass343.12
IUPAC Name(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane
SMILESCn1c(-c2ccccc2)nnc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N3P/c1-24-20(17-11-5-2-6-12-17)22-23-21(24)25(18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3
InChIKeyXDINPWBBJAZJGJ-UHFFFAOYSA-N
XLogP3.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methyl-2-phenylbenzimidazol-4-yl)-diphenylphosphane
CID 58555925
4-methyl-3-methylsulfinyl-5-phenyl-1,2,4-triazole
CID 3088005
1-methyl-2-[4-(1-methyl-4,5-diphenylimidazol-2-yl)phenyl]-4,5-diphenylimidazole
CID 102256803
4-hydroxy-3,5-diphenyl-1,2,4-triazole
CID 14382453
ethane;triphenylphosphane
CID 90942156
triphenylphosphane
CID 139056248
2-(4-methyl-5-phenyl-1,2,4-triazole-3-carbonyl)benzoic acid
CID 134122368
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 9484439
N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
CID 134066076
3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-amine
CID 869419

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane?
The IUPAC name of (4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane (CID 5057211) is (4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane.
What is the SMILES notation for (4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane?
The canonical SMILES for (4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane is Cn1c(-c2ccccc2)nnc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane?
The InChIKey is XDINPWBBJAZJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N3P/c1-24-20(17-11-5-2-6-12-17)22-23-21(24)25(18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3.
What are the key properties of (4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane?
(4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane has a molecular weight of 343.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-phenyl-1,2,4-triazol-3-yl)-diphenylphosphane is sourced from PubChem (CID 5057211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).