6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one

C10H11N5O — CID 136701605

IUPAC6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one
SMILESNc1nnc(NCc2ccccc2)[nH]c1=O
InChIInChI=1S/C10H11N5O/c11-8-9(16)13-10(15-14-8)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,14)(H2,12,13,15,16)
InChIKeyIJJXAKBJNBCCJA-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.36
Rot. Bonds3

About 6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one

6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one (PubChem CID 136701605) has the molecular formula C10H11N5O and a molecular weight of 217.23 g/mol. Its IUPAC name is 6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one
PubChem CID136701605
Molecular FormulaC10H11N5O
Molecular Weight217.23 g/mol
Exact Mass217.10
IUPAC Name6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one
SMILESNc1nnc(NCc2ccccc2)[nH]c1=O
InChIInChI=1S/C10H11N5O/c11-8-9(16)13-10(15-14-8)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,14)(H2,12,13,15,16)
InChIKeyIJJXAKBJNBCCJA-UHFFFAOYSA-N
XLogP0.36
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 137267829
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CID 100514526
6-benzyl-3-(furan-2-ylmethylamino)-4H-1,2,4-triazin-5-one
CID 135510455
2-(benzylamino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965871
6-benzyl-3-hydrazinyl-4H-1,2,4-triazin-5-one
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6-amino-1-benzyl-5-(benzylamino)pyrimidine-2,4-dione
CID 2344558
N-benzyl-1,2,4,5-tetrazin-3-amine
CID 66725267
2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one
CID 137264078
3-N-benzyl-6-chloro-1,2,4-triazine-3,5-diamine
CID 130708825
N-benzyl-1H-imidazol-2-amine
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2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
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4-amino-2-(benzylamino)-1,3-thiazole-5-carboxamide
CID 50741983

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one (CID 136701605) is 6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one is Nc1nnc(NCc2ccccc2)[nH]c1=O.
What is the InChIKey of 6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one?
The InChIKey is IJJXAKBJNBCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O/c11-8-9(16)13-10(15-14-8)12-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,11,14)(H2,12,13,15,16).
What are the key properties of 6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one?
6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one has a molecular weight of 217.23 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(benzylamino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136701605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).