3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine

C14H15ClF3N5O — CID 112943826

IUPAC3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C14H15ClF3N5O/c1-24-6-2-5-19-12-8-20-23-13(22-12)21-9-3-4-11(15)10(7-9)14(16,17)18/h3-4,7-8H,2,5-6H2,1H3,(H2,19,21,22,23)
InChIKeyOPDODHHAVSSUFQ-UHFFFAOYSA-N
MW361.76 g/mol
LogP3.74
Rot. Bonds7

About 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine

3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943826) has the molecular formula C14H15ClF3N5O and a molecular weight of 361.76 g/mol. Its IUPAC name is 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943826
Molecular FormulaC14H15ClF3N5O
Molecular Weight361.76 g/mol
Exact Mass361.09
IUPAC Name3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
SMILESCOCCCNc1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C14H15ClF3N5O/c1-24-6-2-5-19-12-8-20-23-13(22-12)21-9-3-4-11(15)10(7-9)14(16,17)18/h3-4,7-8H,2,5-6H2,1H3,(H2,19,21,22,23)
InChIKeyOPDODHHAVSSUFQ-UHFFFAOYSA-N
XLogP3.74
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-(3-bromo-4-methylphenyl)-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943778
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967106
3-N-(3,4-dichlorophenyl)-5-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945576
3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943828
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(2-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948179
6-[4-chloro-3-(trifluoromethyl)anilino]-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109153417
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906981
3-chloro-N-(3-methoxypropyl)-1,2,4-triazin-5-amine
CID 114999418
5-N-(2-methoxyethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112943370
5-N-(4-methoxyphenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943964
5-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943949
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944687

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine (CID 112943826) is 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is COCCCNc1cnnc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is OPDODHHAVSSUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N5O/c1-24-6-2-5-19-12-8-20-23-13(22-12)21-9-3-4-11(15)10(7-9)14(16,17)18/h3-4,7-8H,2,5-6H2,1H3,(H2,19,21,22,23).
What are the key properties of 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine?
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 361.76 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).