3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

C9H19N5 — CID 66277737

IUPAC3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCC(N(C)c1n[nH]c(N)n1)C(C)(C)C
InChIInChI=1S/C9H19N5/c1-6(9(2,3)4)14(5)8-11-7(10)12-13-8/h6H,1-5H3,(H3,10,11,12,13)
InChIKeyHTGSHGKTMUJHRY-UHFFFAOYSA-N
MW197.29 g/mol
LogP1.26
Rot. Bonds2

About 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66277737) has the molecular formula C9H19N5 and a molecular weight of 197.29 g/mol. Its IUPAC name is 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID66277737
Molecular FormulaC9H19N5
Molecular Weight197.29 g/mol
Exact Mass197.16
IUPAC Name3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCC(N(C)c1n[nH]c(N)n1)C(C)(C)C
InChIInChI=1S/C9H19N5/c1-6(9(2,3)4)14(5)8-11-7(10)12-13-8/h6H,1-5H3,(H3,10,11,12,13)
InChIKeyHTGSHGKTMUJHRY-UHFFFAOYSA-N
XLogP1.26
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 66277737) is 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CC(N(C)c1n[nH]c(N)n1)C(C)(C)C.
What is the InChIKey of 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is HTGSHGKTMUJHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5/c1-6(9(2,3)4)14(5)8-11-7(10)12-13-8/h6H,1-5H3,(H3,10,11,12,13).
What are the key properties of 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 197.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,3-dimethylbutan-2-yl)-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66277737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).