5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole

C47H88N10 — CID 157256353

IUPAC5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole
SMILESC=C1N(C(C)C)N=C(C(C)C)N1C(C)C.CC(C)c1cn(C(C)C)c(C(C)C)n1.CC(C)c1cn(C(C)C)c(C(C)C)n1.CC(C)c1nc(C(C)C)n(C(C)C)n1
InChIInChI=1S/C12H23N3.2C12H22N2.C11H21N3/c1-8(2)12-13-15(10(5)6)11(7)14(12)9(3)4;2*1-8(2)11-7-14(10(5)6)12(13-11)9(3)4;1-7(2)10-12-11(8(3)4)14(13-10)9(5)6/h8-10H,7H2,1-6H3;2*7-10H,1-6H3;7-9H,1-6H3
InChIKeyAWXZSUPNIYDQCJ-UHFFFAOYSA-N
MW793.29 g/mol
LogP13.39
Rot. Bonds12

About 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole

5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole (PubChem CID 157256353) has the molecular formula C47H88N10 and a molecular weight of 793.29 g/mol. Its IUPAC name is 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole
PubChem CID157256353
Molecular FormulaC47H88N10
Molecular Weight793.29 g/mol
Exact Mass792.72
IUPAC Name5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole
SMILESC=C1N(C(C)C)N=C(C(C)C)N1C(C)C.CC(C)c1cn(C(C)C)c(C(C)C)n1.CC(C)c1cn(C(C)C)c(C(C)C)n1.CC(C)c1nc(C(C)C)n(C(C)C)n1
InChIInChI=1S/C12H23N3.2C12H22N2.C11H21N3/c1-8(2)12-13-15(10(5)6)11(7)14(12)9(3)4;2*1-8(2)11-7-14(10(5)6)12(13-11)9(3)4;1-7(2)10-12-11(8(3)4)14(13-10)9(5)6/h8-10H,7H2,1-6H3;2*7-10H,1-6H3;7-9H,1-6H3
InChIKeyAWXZSUPNIYDQCJ-UHFFFAOYSA-N
XLogP13.39
TPSA85.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.29
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole?
The IUPAC name of 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole (CID 157256353) is 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole?
The canonical SMILES for 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole is C=C1N(C(C)C)N=C(C(C)C)N1C(C)C.CC(C)c1cn(C(C)C)c(C(C)C)n1.CC(C)c1cn(C(C)C)c(C(C)C)n1.CC(C)c1nc(C(C)C)n(C(C)C)n1.
What is the InChIKey of 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole?
The InChIKey is AWXZSUPNIYDQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3.2C12H22N2.C11H21N3/c1-8(2)12-13-15(10(5)6)11(7)14(12)9(3)4;2*1-8(2)11-7-14(10(5)6)12(13-11)9(3)4;1-7(2)10-12-11(8(3)4)14(13-10)9(5)6/h8-10H,7H2,1-6H3;2*7-10H,1-6H3;7-9H,1-6H3.
What are the key properties of 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole?
5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole has a molecular weight of 793.29 g/mol, XLogP of 13.39, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1,3,4-tri(propan-2-yl)-1,2,4-triazole;bis(1,2,4-tri(propan-2-yl)imidazole);1,3,5-tri(propan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 157256353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).