3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine

C9H15N5 — CID 171649285

IUPAC3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine
SMILESC=CNC(Cc1cn[nH]n1)C(=C)NC
InChIInChI=1S/C9H15N5/c1-4-11-9(7(2)10-3)5-8-6-12-14-13-8/h4,6,9-11H,1-2,5H2,3H3,(H,12,13,14)
InChIKeyNVWZDRFOJCZPRB-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.18
Rot. Bonds6

About 3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine

3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine (PubChem CID 171649285) has the molecular formula C9H15N5 and a molecular weight of 193.25 g/mol. Its IUPAC name is 3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine.

Molecular Properties

Compound Name3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine
PubChem CID171649285
Molecular FormulaC9H15N5
Molecular Weight193.25 g/mol
Exact Mass193.13
IUPAC Name3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine
SMILESC=CNC(Cc1cn[nH]n1)C(=C)NC
InChIInChI=1S/C9H15N5/c1-4-11-9(7(2)10-3)5-8-6-12-14-13-8/h4,6,9-11H,1-2,5H2,3H3,(H,12,13,14)
InChIKeyNVWZDRFOJCZPRB-UHFFFAOYSA-N
XLogP0.18
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine?
The IUPAC name of 3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine (CID 171649285) is 3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine.
What is the SMILES notation for 3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine?
The canonical SMILES for 3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine is C=CNC(Cc1cn[nH]n1)C(=C)NC.
What is the InChIKey of 3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine?
The InChIKey is NVWZDRFOJCZPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5/c1-4-11-9(7(2)10-3)5-8-6-12-14-13-8/h4,6,9-11H,1-2,5H2,3H3,(H,12,13,14).
What are the key properties of 3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine?
3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine has a molecular weight of 193.25 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-ethenyl-2-N-methyl-4-(2H-triazol-4-yl)but-1-ene-2,3-diamine is sourced from PubChem (CID 171649285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).