1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole

C53H102N12 — CID 160995329

IUPAC1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole
SMILESCC(C)CCCCn1cc(CC(C)C)nn1.CC(C)CCCCn1nncc1CC(C)C.CC(C)CCCCn1nncc1CCCC(C)C.CC(C)CCCn1cc(CC(C)C)nn1
InChIInChI=1S/C15H29N3.2C13H25N3.C12H23N3/c1-13(2)8-5-6-11-18-15(12-16-17-18)10-7-9-14(3)4;1-11(2)7-5-6-8-16-10-13(14-15-16)9-12(3)4;1-11(2)7-5-6-8-16-13(9-12(3)4)10-14-15-16;1-10(2)6-5-7-15-9-12(13-14-15)8-11(3)4/h12-14H,5-11H2,1-4H3;2*10-12H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3
InChIKeyTVEAQWXPSBFQPV-UHFFFAOYSA-N
MW907.48 g/mol
LogP13.60
Rot. Bonds29

About 1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole

1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole (PubChem CID 160995329) has the molecular formula C53H102N12 and a molecular weight of 907.48 g/mol. Its IUPAC name is 1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole.

Molecular Properties

Compound Name1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole
PubChem CID160995329
Molecular FormulaC53H102N12
Molecular Weight907.48 g/mol
Exact Mass906.84
IUPAC Name1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole
SMILESCC(C)CCCCn1cc(CC(C)C)nn1.CC(C)CCCCn1nncc1CC(C)C.CC(C)CCCCn1nncc1CCCC(C)C.CC(C)CCCn1cc(CC(C)C)nn1
InChIInChI=1S/C15H29N3.2C13H25N3.C12H23N3/c1-13(2)8-5-6-11-18-15(12-16-17-18)10-7-9-14(3)4;1-11(2)7-5-6-8-16-10-13(14-15-16)9-12(3)4;1-11(2)7-5-6-8-16-13(9-12(3)4)10-14-15-16;1-10(2)6-5-7-15-9-12(13-14-15)8-11(3)4/h12-14H,5-11H2,1-4H3;2*10-12H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3
InChIKeyTVEAQWXPSBFQPV-UHFFFAOYSA-N
XLogP13.60
TPSA122.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.48
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole?
The IUPAC name of 1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole (CID 160995329) is 1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole.
What is the SMILES notation for 1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole?
The canonical SMILES for 1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole is CC(C)CCCCn1cc(CC(C)C)nn1.CC(C)CCCCn1nncc1CC(C)C.CC(C)CCCCn1nncc1CCCC(C)C.CC(C)CCCn1cc(CC(C)C)nn1.
What is the InChIKey of 1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole?
The InChIKey is TVEAQWXPSBFQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3.2C13H25N3.C12H23N3/c1-13(2)8-5-6-11-18-15(12-16-17-18)10-7-9-14(3)4;1-11(2)7-5-6-8-16-10-13(14-15-16)9-12(3)4;1-11(2)7-5-6-8-16-13(9-12(3)4)10-14-15-16;1-10(2)6-5-7-15-9-12(13-14-15)8-11(3)4/h12-14H,5-11H2,1-4H3;2*10-12H,5-9H2,1-4H3;9-11H,5-8H2,1-4H3.
What are the key properties of 1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole?
1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole has a molecular weight of 907.48 g/mol, XLogP of 13.60, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylhexyl)-5-(4-methylpentyl)triazole;1-(5-methylhexyl)-4-(2-methylpropyl)triazole;1-(5-methylhexyl)-5-(2-methylpropyl)triazole;1-(4-methylpentyl)-4-(2-methylpropyl)triazole is sourced from PubChem (CID 160995329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).