4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole

C12H17N3 — CID 71272932

IUPAC4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)C1N(C)C=NN1c1ccccc1
InChIInChI=1S/C12H17N3/c1-10(2)12-14(3)9-13-15(12)11-7-5-4-6-8-11/h4-10,12H,1-3H3
InChIKeyHBGOACBCOXGHJZ-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.36
Rot. Bonds2

About 4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole

4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole (PubChem CID 71272932) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole
PubChem CID71272932
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)C1N(C)C=NN1c1ccccc1
InChIInChI=1S/C12H17N3/c1-10(2)12-14(3)9-13-15(12)11-7-5-4-6-8-11/h4-10,12H,1-3H3
InChIKeyHBGOACBCOXGHJZ-UHFFFAOYSA-N
XLogP2.36
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole (CID 71272932) is 4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole is CC(C)C1N(C)C=NN1c1ccccc1.
What is the InChIKey of 4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is HBGOACBCOXGHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-10(2)12-14(3)9-13-15(12)11-7-5-4-6-8-11/h4-10,12H,1-3H3.
What are the key properties of 4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole?
4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 203.29 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenyl-3-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 71272932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).