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

C8H8ClN7 — CID 80754360

IUPAC2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile
SMILESCNc1nc(Cl)nc(N(CC#N)CC#N)n1
InChIInChI=1S/C8H8ClN7/c1-12-7-13-6(9)14-8(15-7)16(4-2-10)5-3-11/h4-5H2,1H3,(H,12,13,14,15)
InChIKeyJSEOZXFAWSKPNK-UHFFFAOYSA-N
MW237.65 g/mol
LogP0.42
Rot. Bonds4

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

2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 80754360) has the molecular formula C8H8ClN7 and a molecular weight of 237.65 g/mol. Its IUPAC name is 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID80754360
Molecular FormulaC8H8ClN7
Molecular Weight237.65 g/mol
Exact Mass237.05
IUPAC Name2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile
SMILESCNc1nc(Cl)nc(N(CC#N)CC#N)n1
InChIInChI=1S/C8H8ClN7/c1-12-7-13-6(9)14-8(15-7)16(4-2-10)5-3-11/h4-5H2,1H3,(H,12,13,14,15)
InChIKeyJSEOZXFAWSKPNK-UHFFFAOYSA-N
XLogP0.42
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.65
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[cyanomethyl-[4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl]amino]acetonitrile
CID 80753645
2-N,2-N-dibutyl-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80754638
6-chloro-4-N-methyl-2-N,2-N-bis(1,1,2,2,2-pentadeuterioethyl)-1,3,5-triazine-2,4-diamine
CID 169436041
3-[benzyl-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]propanenitrile
CID 110172874
3-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-propan-2-ylamino]propanenitrile
CID 80810624
2-[cyanomethyl-[4-(methylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]amino]acetonitrile
CID 80757445
6-chloro-2-N,2-N-dihexyl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 604297
6-chloro-2-N-(cyclopropylmethyl)-4-N-methyl-2-N-propyl-1,3,5-triazine-2,4-diamine
CID 80799483
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-methylamino]benzonitrile
CID 80852558
CID 18343810
CID 18343810
6-chloro-2-N,2-N-diethyl-4-N-prop-2-ynyl-1,3,5-triazine-2,4-diamine
CID 106194753
2-[cyanomethyl-(4,6-diamino-1,3,5-triazin-2-yl)amino]acetonitrile
CID 110183616

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile (CID 80754360) is 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile is CNc1nc(Cl)nc(N(CC#N)CC#N)n1.
What is the InChIKey of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is JSEOZXFAWSKPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN7/c1-12-7-13-6(9)14-8(15-7)16(4-2-10)5-3-11/h4-5H2,1H3,(H,12,13,14,15).
What are the key properties of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile?
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 237.65 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 80754360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).