3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine

C14H17Cl2N5 — CID 112960240

IUPAC3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1nncc(Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C14H17Cl2N5/c1-3-4-5-21(2)14-19-13(9-17-20-14)18-12-7-10(15)6-11(16)8-12/h6-9H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyKIIGXZVFMQYPGM-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.16
Rot. Bonds6

About 3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine

3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine (PubChem CID 112960240) has the molecular formula C14H17Cl2N5 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
PubChem CID112960240
Molecular FormulaC14H17Cl2N5
Molecular Weight326.23 g/mol
Exact Mass325.09
IUPAC Name3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
SMILESCCCCN(C)c1nncc(Nc2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C14H17Cl2N5/c1-3-4-5-21(2)14-19-13(9-17-20-14)18-12-7-10(15)6-11(16)8-12/h6-9H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyKIIGXZVFMQYPGM-UHFFFAOYSA-N
XLogP4.16
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-butyl-5-N-(3,4-dimethoxyphenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112960196
3-N-butyl-5-N-(2,4-difluorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112960230
ethyl 4-[[3-[butyl(methyl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112960229
3-N-butyl-5-N,5-N-diethyl-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112958192
3-N-(3,5-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945579
2-N-butyl-2-N,6-dimethyl-4-N-(4-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112925722
N-butyl-6-(3,5-dichloroanilino)-N-methylpyridazine-3-carboxamide
CID 109125752
5-N-(5-chloro-2-methylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960958
5-N-(4-propan-2-ylphenyl)-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960946
N-butyl-N-methyl-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941878
3-N-methyl-5-N-(4-methylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954722
N-butyl-N-methyl-5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112945834

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine (CID 112960240) is 3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine is CCCCN(C)c1nncc(Nc2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
The InChIKey is KIIGXZVFMQYPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5/c1-3-4-5-21(2)14-19-13(9-17-20-14)18-12-7-10(15)6-11(16)8-12/h6-9H,3-5H2,1-2H3,(H,18,19,20).
What are the key properties of 3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine?
3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine has a molecular weight of 326.23 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-5-N-(3,5-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112960240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).