5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine

C14H18ClN5 — CID 112940485

IUPAC5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CNc1nncc(NCc2ccccc2Cl)n1
InChIInChI=1S/C14H18ClN5/c1-10(2)7-17-14-19-13(9-18-20-14)16-8-11-5-3-4-6-12(11)15/h3-6,9-10H,7-8H2,1-2H3,(H2,16,17,19,20)
InChIKeyJINAANDKRZWTHQ-UHFFFAOYSA-N
MW291.79 g/mol
LogP3.20
Rot. Bonds6

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

5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940485) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940485
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CNc1nncc(NCc2ccccc2Cl)n1
InChIInChI=1S/C14H18ClN5/c1-10(2)7-17-14-19-13(9-18-20-14)16-8-11-5-3-4-6-12(11)15/h3-6,9-10H,7-8H2,1-2H3,(H2,16,17,19,20)
InChIKeyJINAANDKRZWTHQ-UHFFFAOYSA-N
XLogP3.20
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(2-chlorophenyl)methyl]-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948542
3-N-[(2-chlorophenyl)methyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950324
5-N-[(2-methoxyphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940487
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950390
5-N-[(2-chlorophenyl)methyl]-3-N-(2-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950247
5-N-[(2-chlorophenyl)methyl]-3-N-(2-methyl-6-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950254
3-N-[(2-chlorophenyl)methyl]-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950416
5-N-[(2-chlorophenyl)methyl]-3-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941638
3-N-(4-bromophenyl)-5-N-[(2-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950270
5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944542
5-N-[(2-chlorophenyl)methyl]-3-N-cyclohexyl-1,2,4-triazine-3,5-diamine
CID 112942394
3-N-[(2-chlorophenyl)methyl]-5-N-cyclopentyl-1,2,4-triazine-3,5-diamine
CID 112941447

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine (CID 112940485) is 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine is CC(C)CNc1nncc(NCc2ccccc2Cl)n1.
What is the InChIKey of 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is JINAANDKRZWTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-10(2)7-17-14-19-13(9-18-20-14)16-8-11-5-3-4-6-12(11)15/h3-6,9-10H,7-8H2,1-2H3,(H2,16,17,19,20).
What are the key properties of 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine?
5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 291.79 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(2-chlorophenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).