2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

C13H13ClN8 — CID 110190044

IUPAC2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Nc2ccccc2Cl)nc(-n2cncn2)n1
InChIInChI=1S/C13H13ClN8/c1-2-16-11-19-12(18-10-6-4-3-5-9(10)14)21-13(20-11)22-8-15-7-17-22/h3-8H,2H2,1H3,(H2,16,18,19,20,21)
InChIKeyDCONPDWWURDNQN-UHFFFAOYSA-N
MW316.76 g/mol
LogP2.28
Rot. Bonds5

About 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine

2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 110190044) has the molecular formula C13H13ClN8 and a molecular weight of 316.76 g/mol. Its IUPAC name is 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID110190044
Molecular FormulaC13H13ClN8
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC Name2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Nc2ccccc2Cl)nc(-n2cncn2)n1
InChIInChI=1S/C13H13ClN8/c1-2-16-11-19-12(18-10-6-4-3-5-9(10)14)21-13(20-11)22-8-15-7-17-22/h3-8H,2H2,1H3,(H2,16,18,19,20,21)
InChIKeyDCONPDWWURDNQN-UHFFFAOYSA-N
XLogP2.28
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-N-(2-chlorophenyl)-4-N,6-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 7589368
4-(2,2-dimethylhydrazinyl)-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 83025136
2-N,4-N-dipropyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80765612
4-chloro-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62863026
4-N-ethyl-2-N-(4-methylpentyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80810899
4-N-ethyl-2-N-(2-propan-2-yloxyethyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 104767007
N-propyl-4,6-bis(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853504
N-ethyl-4-propan-2-ylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80885559
N-ethyl-4-(3-fluoro-4-pyridinyl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 104739327
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80786268
4-butoxy-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80865702
2-N-(1-ethoxypropan-2-yl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine
CID 80792439

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine (CID 110190044) is 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is CCNc1nc(Nc2ccccc2Cl)nc(-n2cncn2)n1.
What is the InChIKey of 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is DCONPDWWURDNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN8/c1-2-16-11-19-12(18-10-6-4-3-5-9(10)14)21-13(20-11)22-8-15-7-17-22/h3-8H,2H2,1H3,(H2,16,18,19,20,21).
What are the key properties of 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 316.76 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chlorophenyl)-4-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 110190044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).