3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine

C14H18ClN5O — CID 112940967

IUPAC3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C14H18ClN5O/c1-4-9(2)17-14-19-13(8-16-20-14)18-11-7-10(15)5-6-12(11)21-3/h5-9H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyJFQAOWAUVVBABE-UHFFFAOYSA-N
MW307.79 g/mol
LogP3.49
Rot. Bonds6

About 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine

3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940967) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940967
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCC(C)Nc1nncc(Nc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C14H18ClN5O/c1-4-9(2)17-14-19-13(8-16-20-14)18-11-7-10(15)5-6-12(11)21-3/h5-9H,4H2,1-3H3,(H2,17,18,19,20)
InChIKeyJFQAOWAUVVBABE-UHFFFAOYSA-N
XLogP3.49
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-butan-2-yl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112941018
5-N-(5-chloro-2-methoxyphenyl)-3-N-(4-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966076
5-N-(5-chloro-2-methoxyphenyl)-3-N-(5-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966324
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964624
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951247
5-N-(5-chloro-2-methoxyphenyl)-3-N-cyclopropyl-1,2,4-triazine-3,5-diamine
CID 112939408
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950962
3-N-butan-2-yl-5-N-(3-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112940958
3-N-(3-chloro-4-fluorophenyl)-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112966663
3-N-(5-chloro-2-methoxyphenyl)-5-N-(3-chloro-2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966148
3-N-(5-chloro-2-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964906
methyl 4-[[5-(5-chloro-2-methoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112966907

Frequently Asked Questions

What is the IUPAC name of 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112940967) is 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine is CCC(C)Nc1nncc(Nc2cc(Cl)ccc2OC)n1.
What is the InChIKey of 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is JFQAOWAUVVBABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-4-9(2)17-14-19-13(8-16-20-14)18-11-7-10(15)5-6-12(11)21-3/h5-9H,4H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 307.79 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butan-2-yl-5-N-(5-chloro-2-methoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).