3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine

C14H18ClN5 — CID 112938377

IUPAC3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
SMILESCCCNc1cnnc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C14H18ClN5/c1-2-7-16-13-10-18-20-14(19-13)17-8-6-11-4-3-5-12(15)9-11/h3-5,9-10H,2,6-8H2,1H3,(H2,16,17,19,20)
InChIKeyJOSZJJUHKOZHCH-UHFFFAOYSA-N
MW291.79 g/mol
LogP3.00
Rot. Bonds7

About 3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine

3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine (PubChem CID 112938377) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
PubChem CID112938377
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
SMILESCCCNc1cnnc(NCCc2cccc(Cl)c2)n1
InChIInChI=1S/C14H18ClN5/c1-2-7-16-13-10-18-20-14(19-13)17-8-6-11-4-3-5-12(15)9-11/h3-5,9-10H,2,6-8H2,1H3,(H2,16,17,19,20)
InChIKeyJOSZJJUHKOZHCH-UHFFFAOYSA-N
XLogP3.00
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[2-(3-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952828
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112956119
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953667
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954027
5-N-(5-chloro-2-methylphenyl)-3-N-[2-(3-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112961145
5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941693
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952800
3-N-[2-(3-chlorophenyl)ethyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961152
5-N-butyl-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112939915
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112961112
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine (CID 112938377) is 3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine is CCCNc1cnnc(NCCc2cccc(Cl)c2)n1.
What is the InChIKey of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine?
The InChIKey is JOSZJJUHKOZHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-2-7-16-13-10-18-20-14(19-13)17-8-6-11-4-3-5-12(15)9-11/h3-5,9-10H,2,6-8H2,1H3,(H2,16,17,19,20).
What are the key properties of 3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine?
3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine has a molecular weight of 291.79 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).