4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile

C7H6ClN5 — CID 173460115

IUPAC4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile
SMILESN#CC=CCNc1ncnc(Cl)n1
InChIInChI=1S/C7H6ClN5/c8-6-11-5-12-7(13-6)10-4-2-1-3-9/h1-2,5H,4H2,(H,10,11,12,13)
InChIKeyJYKLVYRLYFPABT-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.02
Rot. Bonds3

About 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile

4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile (PubChem CID 173460115) has the molecular formula C7H6ClN5 and a molecular weight of 195.61 g/mol. Its IUPAC name is 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile.

Molecular Properties

Compound Name4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile
PubChem CID173460115
Molecular FormulaC7H6ClN5
Molecular Weight195.61 g/mol
Exact Mass195.03
IUPAC Name4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile
SMILESN#CC=CCNc1ncnc(Cl)n1
InChIInChI=1S/C7H6ClN5/c8-6-11-5-12-7(13-6)10-4-2-1-3-9/h1-2,5H,4H2,(H,10,11,12,13)
InChIKeyJYKLVYRLYFPABT-UHFFFAOYSA-N
XLogP1.02
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Allyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 35294
2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 10986425
4-fluoro-N-prop-2-enyl-1,3,5-triazin-2-amine
CID 173427726
6-chloro-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 34927
4-chloro-N-prop-2-enyl-1,3,5-triazin-2-amine
CID 20399199
Allyl-[1,3,5]triazin-2-yl-amine
CID 54016589
2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 54418415
2-(1,3,5-Triazin-2-ylamino)but-3-enenitrile
CID 68149923
4-(1,3,5-Triazin-2-ylamino)but-2-enenitrile
CID 68149927
CID 88680836
CID 88680836
N-(3,3-dichloroprop-2-enyl)-1,3,5-triazin-2-amine
CID 88788963
(4-Chloro-1,3,5-triazin-2-yl)-prop-2-enylcyanamide
CID 88836842

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile?
The IUPAC name of 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile (CID 173460115) is 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile.
What is the SMILES notation for 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile?
The canonical SMILES for 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile is N#CC=CCNc1ncnc(Cl)n1.
What is the InChIKey of 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile?
The InChIKey is JYKLVYRLYFPABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN5/c8-6-11-5-12-7(13-6)10-4-2-1-3-9/h1-2,5H,4H2,(H,10,11,12,13).
What are the key properties of 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile?
4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile has a molecular weight of 195.61 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1,3,5-triazin-2-yl)amino]but-2-enenitrile is sourced from PubChem (CID 173460115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).