2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile

C7H6ClN7 — CID 21986

IUPAC2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESN#CCNc1nc(Cl)nc(NCC#N)n1
InChIInChI=1S/C7H6ClN7/c8-5-13-6(11-3-1-9)15-7(14-5)12-4-2-10/h3-4H2,(H2,11,12,13,14,15)
InChIKeyGCIPSKDPZZZTFB-UHFFFAOYSA-N
MW223.63 g/mol
LogP0.40
Rot. Bonds4

About 2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile

2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile (PubChem CID 21986) has the molecular formula C7H6ClN7 and a molecular weight of 223.63 g/mol. Its IUPAC name is 2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
PubChem CID21986
Molecular FormulaC7H6ClN7
Molecular Weight223.63 g/mol
Exact Mass223.04
IUPAC Name2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
SMILESN#CCNc1nc(Cl)nc(NCC#N)n1
InChIInChI=1S/C7H6ClN7/c8-5-13-6(11-3-1-9)15-7(14-5)12-4-2-10/h3-4H2,(H2,11,12,13,14,15)
InChIKeyGCIPSKDPZZZTFB-UHFFFAOYSA-N
XLogP0.40
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.63
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Simazine
CID 5216
Deisopropylatrazine
CID 13878
4,6-Dichloro-N-ethyl-1,3,5-triazin-2-amine
CID 18926
1,3,5-Triazine-2,4,6-triamine, N,N'-diethyl-
CID 21816
Acetonitrile, 2,2'-((6-amino-1,3,5-triazine-2,4-diyl)diimino)bis-
CID 21987
Simazine-d10
CID 16212202
2-Chloro-4-methylamino-6-ethylamino-s-triazine
CID 18326
2,4-Diamino-6-ethylamino-1,3,5-triazine
CID 21819
6-chloro-N2-(prop-2-yn-1-yl)-1,3,5-triazine-2,4-diamine
CID 118444193
Amino[4-chloro-6-(ethylamino)(1,3,5-triazin-2-yl)]methylcarbonitrile
CID 1120153
2-Amino-4-chloro-6-propylamino-s-triazine
CID 539913
N2-(But-2-yn-1-yl)-6-chloro-1,3,5-triazine-2,4-diamine
CID 177848038

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile (CID 21986) is 2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile is N#CCNc1nc(Cl)nc(NCC#N)n1.
What is the InChIKey of 2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
The InChIKey is GCIPSKDPZZZTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN7/c8-5-13-6(11-3-1-9)15-7(14-5)12-4-2-10/h3-4H2,(H2,11,12,13,14,15).
What are the key properties of 2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile?
2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile has a molecular weight of 223.63 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(cyanomethylamino)-1,3,5-triazin-2-yl]amino]acetonitrile is sourced from PubChem (CID 21986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).