3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine

C13H18N6 — CID 112940492

IUPAC3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CNc1nncc(NCc2cccnc2)n1
InChIInChI=1S/C13H18N6/c1-10(2)6-16-13-18-12(9-17-19-13)15-8-11-4-3-5-14-7-11/h3-5,7,9-10H,6,8H2,1-2H3,(H2,15,16,18,19)
InChIKeyCSWGXMQOJJWKKB-UHFFFAOYSA-N
MW258.33 g/mol
LogP1.95
Rot. Bonds6

About 3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine

3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112940492) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is 3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112940492
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)CNc1nncc(NCc2cccnc2)n1
InChIInChI=1S/C13H18N6/c1-10(2)6-16-13-18-12(9-17-19-13)15-8-11-4-3-5-14-7-11/h3-5,7,9-10H,6,8H2,1-2H3,(H2,15,16,18,19)
InChIKeyCSWGXMQOJJWKKB-UHFFFAOYSA-N
XLogP1.95
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
3-N-[2,6-di(propan-2-yl)phenyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952287
3-N-prop-2-enyl-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939712
5-N-[(3-methylphenyl)methyl]-3-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940479
5-N-[2-(dimethylamino)ethyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944731
5-N-prop-2-enyl-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112939516
3-N-[(2-fluorophenyl)methyl]-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112949707
5-N-(4-ethylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952378
5-N-(2-methyl-6-propan-2-ylphenyl)-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952385
4-N-(2-methylpropyl)-6-phenyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112933732
3-N-(3-methoxyphenyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952247
3-N-benzyl-5-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112947704

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112940492) is 3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is CC(C)CNc1nncc(NCc2cccnc2)n1.
What is the InChIKey of 3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is CSWGXMQOJJWKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-10(2)6-16-13-18-12(9-17-19-13)15-8-11-4-3-5-14-7-11/h3-5,7,9-10H,6,8H2,1-2H3,(H2,15,16,18,19).
What are the key properties of 3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 258.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methylpropyl)-5-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112940492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).