6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine

C9H13ClN8 — CID 114156731

IUPAC6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(Cl)nc(NCCc2ncn[nH]2)n1
InChIInChI=1S/C9H13ClN8/c1-18(2)9-15-7(10)14-8(16-9)11-4-3-6-12-5-13-17-6/h5H,3-4H2,1-2H3,(H,12,13,17)(H,11,14,15,16)
InChIKeyFGWIQLAIJZNKRF-UHFFFAOYSA-N
MW268.71 g/mol
LogP0.36
Rot. Bonds5

About 6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine

6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 114156731) has the molecular formula C9H13ClN8 and a molecular weight of 268.71 g/mol. Its IUPAC name is 6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID114156731
Molecular FormulaC9H13ClN8
Molecular Weight268.71 g/mol
Exact Mass268.10
IUPAC Name6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(Cl)nc(NCCc2ncn[nH]2)n1
InChIInChI=1S/C9H13ClN8/c1-18(2)9-15-7(10)14-8(16-9)11-4-3-6-12-5-13-17-6/h5H,3-4H2,1-2H3,(H,12,13,17)(H,11,14,15,16)
InChIKeyFGWIQLAIJZNKRF-UHFFFAOYSA-N
XLogP0.36
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.71
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine (CID 114156731) is 6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine is CN(C)c1nc(Cl)nc(NCCc2ncn[nH]2)n1.
What is the InChIKey of 6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is FGWIQLAIJZNKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN8/c1-18(2)9-15-7(10)14-8(16-9)11-4-3-6-12-5-13-17-6/h5H,3-4H2,1-2H3,(H,12,13,17)(H,11,14,15,16).
What are the key properties of 6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 268.71 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,2-N-dimethyl-4-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 114156731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).