5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine

C14H16ClN5O — CID 112944629

IUPAC5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(Nc2cnnc(NCC3CCCO3)n2)cc1
InChIInChI=1S/C14H16ClN5O/c15-10-3-5-11(6-4-10)18-13-9-17-20-14(19-13)16-8-12-2-1-7-21-12/h3-6,9,12H,1-2,7-8H2,(H2,16,18,19,20)
InChIKeyFLNRMHHAFZODNX-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.86
Rot. Bonds5

About 5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine

5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112944629) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is 5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112944629
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESClc1ccc(Nc2cnnc(NCC3CCCO3)n2)cc1
InChIInChI=1S/C14H16ClN5O/c15-10-3-5-11(6-4-10)18-13-9-17-20-14(19-13)16-8-12-2-1-7-21-12/h3-6,9,12H,1-2,7-8H2,(H2,16,18,19,20)
InChIKeyFLNRMHHAFZODNX-UHFFFAOYSA-N
XLogP2.86
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944687
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944669
5-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944667
3-N-(3-chlorophenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944446
3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944433
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944587
5-N-(2,6-diethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944621
5-N-(2-ethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944614
5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944542
methyl 4-[[5-(oxolan-2-ylmethylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112944478
methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112944658
3-N-(2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944420

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112944629) is 5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is Clc1ccc(Nc2cnnc(NCC3CCCO3)n2)cc1.
What is the InChIKey of 5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is FLNRMHHAFZODNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O/c15-10-3-5-11(6-4-10)18-13-9-17-20-14(19-13)16-8-12-2-1-7-21-12/h3-6,9,12H,1-2,7-8H2,(H2,16,18,19,20).
What are the key properties of 5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 305.77 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).