3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

C7H15N5 — CID 66275359

IUPAC3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCCCCN(C)c1n[nH]c(N)n1
InChIInChI=1S/C7H15N5/c1-3-4-5-12(2)7-9-6(8)10-11-7/h3-5H2,1-2H3,(H3,8,9,10,11)
InChIKeyKIXWKFVWOYXBAL-UHFFFAOYSA-N
MW169.23 g/mol
LogP0.62
Rot. Bonds4

About 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine

3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66275359) has the molecular formula C7H15N5 and a molecular weight of 169.23 g/mol. Its IUPAC name is 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
PubChem CID66275359
Molecular FormulaC7H15N5
Molecular Weight169.23 g/mol
Exact Mass169.13
IUPAC Name3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine
SMILESCCCCN(C)c1n[nH]c(N)n1
InChIInChI=1S/C7H15N5/c1-3-4-5-12(2)7-9-6(8)10-11-7/h3-5H2,1-2H3,(H3,8,9,10,11)
InChIKeyKIXWKFVWOYXBAL-UHFFFAOYSA-N
XLogP0.62
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine (CID 66275359) is 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is CCCCN(C)c1n[nH]c(N)n1.
What is the InChIKey of 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is KIXWKFVWOYXBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5/c1-3-4-5-12(2)7-9-6(8)10-11-7/h3-5H2,1-2H3,(H3,8,9,10,11).
What are the key properties of 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine?
3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 169.23 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-3-N-methyl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66275359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).