2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane

C16H31N13 — CID 157326802

IUPAC2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane
SMILESC.Cc1cn(C)nn1.Cc1cnn(C)n1.Cc1ncn(C)n1.Cc1nnn(C)n1
InChIInChI=1S/3C4H7N3.C3H6N4.CH4/c1-4-5-3-7(2)6-4;1-4-3-7(2)6-5-4;1-4-3-5-7(2)6-4;1-3-4-6-7(2)5-3;/h3*3H,1-2H3;1-2H3;1H4
InChIKeyBEVALXLXLITULN-UHFFFAOYSA-N
MW405.52 g/mol
LogP0.53
Rot. Bonds

About 2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane

2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane (PubChem CID 157326802) has the molecular formula C16H31N13 and a molecular weight of 405.52 g/mol. Its IUPAC name is 2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane.

Molecular Properties

Compound Name2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane
PubChem CID157326802
Molecular FormulaC16H31N13
Molecular Weight405.52 g/mol
Exact Mass405.28
IUPAC Name2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane
SMILESC.Cc1cn(C)nn1.Cc1cnn(C)n1.Cc1ncn(C)n1.Cc1nnn(C)n1
InChIInChI=1S/3C4H7N3.C3H6N4.CH4/c1-4-5-3-7(2)6-4;1-4-3-7(2)6-5-4;1-4-3-5-7(2)6-4;1-3-4-6-7(2)5-3;/h3*3H,1-2H3;1-2H3;1H4
InChIKeyBEVALXLXLITULN-UHFFFAOYSA-N
XLogP0.53
TPSA135.73 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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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
Thallium(I) tetrakis(4-methylimidazolyl)borate
CID 139130339
1,4-Dimethylimidazole;bis(1,3-dimethylimidazol-1-ium);1,4-dimethyl-1,2,4-triazol-4-ium
CID 157050550
1,5-Dimethyltetrazole;2,5-dimethyltetrazole;ethane;bis(1-methyltriazole);bis(1-methyl-1,2,4-triazole);2-methyltriazole;4-methyl-1,2,4-triazole;2,4,5-trimethyltriazole;3,4,5-trimethyl-1,2,4-triazole
CID 157052208
1,4-Dimethylimidazole;1,3-dimethylimidazol-1-ium;bis(1,4-dimethyl-1,2,4-triazol-4-ium)
CID 157336559
Methane;1,2,4-trimethylimidazole;bis(1,3,5-trimethyl-1,2,4-triazole)
CID 158272843
1,5-Dimethylimidazole;ethane;methane;tris(1-methylimidazole)
CID 158506045
1,2,4-Trimethylimidazole;bis(1,3,5-trimethyl-1,2,4-triazole)
CID 158999651
CID 159012612
CID 159012612
tris(4-methyl-2H-triazole);tris(5-methyl-1H-1,2,4-triazole)
CID 159123240
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
3-Tert-butyl-1-methyl-1,2,4-triazole;4-tert-butyl-1-methyltriazole;4-tert-butyl-2-methyltriazole
CID 159483299

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane?
The IUPAC name of 2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane (CID 157326802) is 2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane.
What is the SMILES notation for 2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane?
The canonical SMILES for 2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane is C.Cc1cn(C)nn1.Cc1cnn(C)n1.Cc1ncn(C)n1.Cc1nnn(C)n1.
What is the InChIKey of 2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane?
The InChIKey is BEVALXLXLITULN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H7N3.C3H6N4.CH4/c1-4-5-3-7(2)6-4;1-4-3-7(2)6-5-4;1-4-3-5-7(2)6-4;1-3-4-6-7(2)5-3;/h3*3H,1-2H3;1-2H3;1H4.
What are the key properties of 2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane?
2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane has a molecular weight of 405.52 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyltetrazole;1,3-dimethyl-1,2,4-triazole;1,4-dimethyltriazole;2,4-dimethyltriazole;methane is sourced from PubChem (CID 157326802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).