3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine

C15H17Cl2N5 — CID 112961449

IUPAC3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine
SMILESClc1cccc(Nc2cnnc(N3CCCCCC3)n2)c1Cl
InChIInChI=1S/C15H17Cl2N5/c16-11-6-5-7-12(14(11)17)19-13-10-18-21-15(20-13)22-8-3-1-2-4-9-22/h5-7,10H,1-4,8-9H2,(H,19,20,21)
InChIKeyZGIBQEMZCDIRTR-UHFFFAOYSA-N
MW338.24 g/mol
LogP4.30
Rot. Bonds3

About 3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine

3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine (PubChem CID 112961449) has the molecular formula C15H17Cl2N5 and a molecular weight of 338.24 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine
PubChem CID112961449
Molecular FormulaC15H17Cl2N5
Molecular Weight338.24 g/mol
Exact Mass337.09
IUPAC Name3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine
SMILESClc1cccc(Nc2cnnc(N3CCCCCC3)n2)c1Cl
InChIInChI=1S/C15H17Cl2N5/c16-11-6-5-7-12(14(11)17)19-13-10-18-21-15(20-13)22-8-3-1-2-4-9-22/h5-7,10H,1-4,8-9H2,(H,19,20,21)
InChIKeyZGIBQEMZCDIRTR-UHFFFAOYSA-N
XLogP4.30
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[5-(2,3-dichloroanilino)-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947154
N-(2,3-dichlorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-amine
CID 112956678
2-(azepan-1-yl)-N-(2,3-dichlorophenyl)pyrimidin-4-amine
CID 112901677
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112942855
N-(3-chloro-2-methylphenyl)-3-(3-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112960735
N-(3-chloro-4-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942109
3-N-cycloheptyl-5-N-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112959354
3-(azepan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazin-5-amine
CID 112961435
N-(3-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942079
N-(4-chloro-2-methoxy-5-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942174
3-(azepan-1-yl)-N-(4-bromophenyl)-1,2,4-triazin-5-amine
CID 112961392
N-[3-[(3-pyrrolidin-1-yl-1,2,4-triazin-5-yl)amino]phenyl]acetamide
CID 112941370

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine (CID 112961449) is 3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine is Clc1cccc(Nc2cnnc(N3CCCCCC3)n2)c1Cl.
What is the InChIKey of 3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine?
The InChIKey is ZGIBQEMZCDIRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N5/c16-11-6-5-7-12(14(11)17)19-13-10-18-21-15(20-13)22-8-3-1-2-4-9-22/h5-7,10H,1-4,8-9H2,(H,19,20,21).
What are the key properties of 3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine?
3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine has a molecular weight of 338.24 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(2,3-dichlorophenyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112961449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).