1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane

C40H82N14 — CID 158906536

IUPAC1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane
SMILESC.C.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnnn1C(C)(C)C.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1nnnn1C(C)(C)C
InChIInChI=1S/2C10H19N3.2C9H18N4.2CH4/c1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-9(2,3)8-7-11-12-13(8)10(4,5)6;1-8(2,3)7-10-11-12-13(7)9(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6;;/h2*7H,1-6H3;2*1-6H3;2*1H4
InChIKeyJGCPTWPBFWGHRU-UHFFFAOYSA-N
MW759.19 g/mol
LogP9.38
Rot. Bonds

About 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane

1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane (PubChem CID 158906536) has the molecular formula C40H82N14 and a molecular weight of 759.19 g/mol. Its IUPAC name is 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane.

Molecular Properties

Compound Name1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane
PubChem CID158906536
Molecular FormulaC40H82N14
Molecular Weight759.19 g/mol
Exact Mass758.68
IUPAC Name1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane
SMILESC.C.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnnn1C(C)(C)C.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1nnnn1C(C)(C)C
InChIInChI=1S/2C10H19N3.2C9H18N4.2CH4/c1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-9(2,3)8-7-11-12-13(8)10(4,5)6;1-8(2,3)7-10-11-12-13(7)9(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6;;/h2*7H,1-6H3;2*1-6H3;2*1H4
InChIKeyJGCPTWPBFWGHRU-UHFFFAOYSA-N
XLogP9.38
TPSA148.62 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.19
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane?
The IUPAC name of 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane (CID 158906536) is 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane.
What is the SMILES notation for 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane?
The canonical SMILES for 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane is C.C.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnnn1C(C)(C)C.CC(C)(C)c1nnn(C(C)(C)C)n1.CC(C)(C)c1nnnn1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane?
The InChIKey is JGCPTWPBFWGHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19N3.2C9H18N4.2CH4/c1-9(2,3)8-7-13(12-11-8)10(4,5)6;1-9(2,3)8-7-11-12-13(8)10(4,5)6;1-8(2,3)7-10-11-12-13(7)9(4,5)6;1-8(2,3)7-10-12-13(11-7)9(4,5)6;;/h2*7H,1-6H3;2*1-6H3;2*1H4.
What are the key properties of 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane?
1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane has a molecular weight of 759.19 g/mol, XLogP of 9.38, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyltetrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole;1,5-ditert-butyltriazole;methane is sourced from PubChem (CID 158906536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).