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

C16H20ClN5 — CID 112941693

IUPAC5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
SMILESClc1cccc(CCNc2cnnc(NC3CCCC3)n2)c1
InChIInChI=1S/C16H20ClN5/c17-13-5-3-4-12(10-13)8-9-18-15-11-19-22-16(21-15)20-14-6-1-2-7-14/h3-5,10-11,14H,1-2,6-9H2,(H2,18,20,21,22)
InChIKeyTYMSYKZQHJGVBF-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.53
Rot. Bonds6

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

5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine (PubChem CID 112941693) has the molecular formula C16H20ClN5 and a molecular weight of 317.82 g/mol. Its IUPAC name is 5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
PubChem CID112941693
Molecular FormulaC16H20ClN5
Molecular Weight317.82 g/mol
Exact Mass317.14
IUPAC Name5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
SMILESClc1cccc(CCNc2cnnc(NC3CCCC3)n2)c1
InChIInChI=1S/C16H20ClN5/c17-13-5-3-4-12(10-13)8-9-18-15-11-19-22-16(21-15)20-14-6-1-2-7-14/h3-5,10-11,14H,1-2,6-9H2,(H2,18,20,21,22)
InChIKeyTYMSYKZQHJGVBF-UHFFFAOYSA-N
XLogP3.53
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[2-(3-chlorophenyl)ethyl]-3-N-(1,1-dioxothiolan-3-yl)-1,2,4-triazine-3,5-diamine
CID 112954983
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
3-N-[2-(3-chlorophenyl)ethyl]-5-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938377
3-N-cyclohexyl-5-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112942406
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-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466
5-N-cyclohexyl-3-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112942216
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3,4-trifluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112961112
5-N-cyclohexyl-3-N-[2-(2,4-dichlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112942263
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954027
5-N-[2-(3-chlorophenyl)ethyl]-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazine-3,5-diamine
CID 112961096

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine (CID 112941693) is 5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine is Clc1cccc(CCNc2cnnc(NC3CCCC3)n2)c1.
What is the InChIKey of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine?
The InChIKey is TYMSYKZQHJGVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5/c17-13-5-3-4-12(10-13)8-9-18-15-11-19-22-16(21-15)20-14-6-1-2-7-14/h3-5,10-11,14H,1-2,6-9H2,(H2,18,20,21,22).
What are the key properties of 5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine?
5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine has a molecular weight of 317.82 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(3-chlorophenyl)ethyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112941693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).