2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole

C31H59N13 — CID 159223041

IUPAC2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole
SMILESCC(C)c1cn(C(C)C)nn1.CC(C)c1cnn(C(C)C)n1.CC(C)c1ncn(C(C)C)n1.CC(C)c1nnn(C(C)C)n1
InChIInChI=1S/3C8H15N3.C7H14N4/c1-6(2)8-9-5-11(10-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-11(10-8)7(3)4;1-5(2)7-8-10-11(9-7)6(3)4/h3*5-7H,1-4H3;5-6H,1-4H3
InChIKeyKRYABYDNYCBVCM-UHFFFAOYSA-N
MW613.90 g/mol
LogP7.32
Rot. Bonds8

About 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole

2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole (PubChem CID 159223041) has the molecular formula C31H59N13 and a molecular weight of 613.90 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole.

Molecular Properties

Compound Name2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole
PubChem CID159223041
Molecular FormulaC31H59N13
Molecular Weight613.90 g/mol
Exact Mass613.50
IUPAC Name2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole
SMILESCC(C)c1cn(C(C)C)nn1.CC(C)c1cnn(C(C)C)n1.CC(C)c1ncn(C(C)C)n1.CC(C)c1nnn(C(C)C)n1
InChIInChI=1S/3C8H15N3.C7H14N4/c1-6(2)8-9-5-11(10-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-11(10-8)7(3)4;1-5(2)7-8-10-11(9-7)6(3)4/h3*5-7H,1-4H3;5-6H,1-4H3
InChIKeyKRYABYDNYCBVCM-UHFFFAOYSA-N
XLogP7.32
TPSA135.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.90
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole with MolForge

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Related Compounds

3-(Difluoromethyl)-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;4-methyl-1-propan-2-yltriazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 163795193
2-(5-Cyclopropyltetrazol-2-yl)ethanamine;2-(1-ethylimidazol-4-yl)ethanamine;2-(5-ethyltetrazol-2-yl)ethanamine;(2-ethyltetrazol-5-yl)methanamine;2-(1-methyltetrazol-5-yl)ethanamine;2-(2-methyltetrazol-5-yl)ethanamine
CID 157110174
4-Cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole;methane
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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
2,5-Dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane
CID 157326802
1,5-Ditert-butyltetrazole;2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole);methane
CID 157528343
3-Tert-butyl-5-propan-2-yl-1,2,4-oxadiazole;5-tert-butyl-2-propan-2-yltetrazole;3-tert-butyl-1-propan-2-yl-1,2,4-triazole;4-tert-butyl-1-propan-2-yltriazole;methane
CID 157799066
3-Tert-butyl-5-propan-2-yl-1,2,4-oxadiazole;5-tert-butyl-2-propan-2-yltetrazole;3-tert-butyl-1-propan-2-yl-1,2,4-triazole;4-tert-butyl-1-propan-2-yltriazole
CID 157902470
1-Methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-yltetrazole;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;1-methyl-5-propan-2-yltriazole;1-methyl-5-propan-2-yl-1,2,4-triazole
CID 157969053
4-Cyclopropyl-1-methylimidazole;5-cyclopropyl-2-methyltetrazole;3-cyclopropyl-1-methyl-1,2,4-triazole;4-cyclopropyl-1-methyltriazole
CID 158000441
1-Ethyl-2,3-dimethylimidazol-3-ium;2-ethyl-1,3-dimethylimidazol-1-ium;2-ethyl-1,3,4-trimethylimidazol-1-ium;4-ethyl-1,2,3-trimethylimidazol-1-ium
CID 158156071
butane;1,2-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)tetrazole;1,5-di(propan-2-yl)triazole;3,4-di(propan-2-yl)-1,2,4-triazole;3-methyl-N-propan-2-ylbutan-2-imine;2-methyl-N-propan-2-ylpentan-3-imine;bis(2-methyl-N-propan-2-ylpropan-1-imine)
CID 158231137

Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?
The IUPAC name of 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole (CID 159223041) is 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole.
What is the SMILES notation for 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?
The canonical SMILES for 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole is CC(C)c1cn(C(C)C)nn1.CC(C)c1cnn(C(C)C)n1.CC(C)c1ncn(C(C)C)n1.CC(C)c1nnn(C(C)C)n1.
What is the InChIKey of 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?
The InChIKey is KRYABYDNYCBVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H15N3.C7H14N4/c1-6(2)8-9-5-11(10-8)7(3)4;1-6(2)8-5-11(7(3)4)10-9-8;1-6(2)8-5-9-11(10-8)7(3)4;1-5(2)7-8-10-11(9-7)6(3)4/h3*5-7H,1-4H3;5-6H,1-4H3.
What are the key properties of 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole?
2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole has a molecular weight of 613.90 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)tetrazole;1,3-di(propan-2-yl)-1,2,4-triazole;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole is sourced from PubChem (CID 159223041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).