3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine

C5H6N4 — CID 163955742

IUPAC3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine
SMILES[H]/N=C/C=Cc1ncn[nH]1
InChIInChI=1S/C5H6N4/c6-3-1-2-5-7-4-8-9-5/h1-4,6H,(H,7,8,9)/b2-1?,6-3+
InChIKeySDFAFMFZCCONND-SIWXSAQRSA-N
MW122.13 g/mol
LogP0.47
Rot. Bonds2

About 3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine

3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine (PubChem CID 163955742) has the molecular formula C5H6N4 and a molecular weight of 122.13 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine
PubChem CID163955742
Molecular FormulaC5H6N4
Molecular Weight122.13 g/mol
Exact Mass122.06
IUPAC Name3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine
SMILES[H]/N=C/C=Cc1ncn[nH]1
InChIInChI=1S/C5H6N4/c6-3-1-2-5-7-4-8-9-5/h1-4,6H,(H,7,8,9)/b2-1?,6-3+
InChIKeySDFAFMFZCCONND-SIWXSAQRSA-N
XLogP0.47
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.13
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine (CID 163955742) is 3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine is [H]/N=C/C=Cc1ncn[nH]1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine?
The InChIKey is SDFAFMFZCCONND-SIWXSAQRSA-N. The full InChI is InChI=1S/C5H6N4/c6-3-1-2-5-7-4-8-9-5/h1-4,6H,(H,7,8,9)/b2-1?,6-3+.
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine?
3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine has a molecular weight of 122.13 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-imine is sourced from PubChem (CID 163955742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).