3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine

C13H16ClN5 — CID 112938810

IUPAC3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Cl)ccc1Nc1nncc(NC(C)C)n1
InChIInChI=1S/C13H16ClN5/c1-8(2)16-12-7-15-19-13(18-12)17-11-5-4-10(14)6-9(11)3/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyKANCFUZAMZDRNC-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.40
Rot. Bonds4

About 3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine

3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112938810) has the molecular formula C13H16ClN5 and a molecular weight of 277.76 g/mol. Its IUPAC name is 3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
PubChem CID112938810
Molecular FormulaC13H16ClN5
Molecular Weight277.76 g/mol
Exact Mass277.11
IUPAC Name3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
SMILESCc1cc(Cl)ccc1Nc1nncc(NC(C)C)n1
InChIInChI=1S/C13H16ClN5/c1-8(2)16-12-7-15-19-13(18-12)17-11-5-4-10(14)6-9(11)3/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyKANCFUZAMZDRNC-UHFFFAOYSA-N
XLogP3.40
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(2,4-dichlorophenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938870
5-N-(4-chloro-2-methylphenyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964692
5-N-(4-chloro-2-methylphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963232
3-N-(4-chloro-2-methylphenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964165
3-N-(4-chloro-2-methylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948630
3-N-(2-bromo-4-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938854
5-N-(2,5-dichlorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939069
5-N-(4-chloro-2-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966410
3-N-(5-chloro-2-methylphenyl)-5-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965997
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963144
3-N-(5-chloro-2-methylphenyl)-5-N-(2,5-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966363
3-N-(4-chloro-2,5-dimethoxyphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938875

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine (CID 112938810) is 3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is Cc1cc(Cl)ccc1Nc1nncc(NC(C)C)n1.
What is the InChIKey of 3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is KANCFUZAMZDRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5/c1-8(2)16-12-7-15-19-13(18-12)17-11-5-4-10(14)6-9(11)3/h4-8H,1-3H3,(H2,16,17,18,19).
What are the key properties of 3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine?
3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 277.76 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chloro-2-methylphenyl)-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112938810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).