1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid

C9H12N8O2 — CID 55031636

IUPAC1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1nc(N)nc(N)n1
InChIInChI=1S/C9H12N8O2/c1-2-4-6(7(18)19)15-16-17(4)3-5-12-8(10)14-9(11)13-5/h2-3H2,1H3,(H,18,19)(H4,10,11,12,13,14)
InChIKeyQSJASCLKGCZCMY-UHFFFAOYSA-N
MW264.25 g/mol
LogP-1.06
Rot. Bonds4

About 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid

1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid (PubChem CID 55031636) has the molecular formula C9H12N8O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
PubChem CID55031636
Molecular FormulaC9H12N8O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1Cc1nc(N)nc(N)n1
InChIInChI=1S/C9H12N8O2/c1-2-4-6(7(18)19)15-16-17(4)3-5-12-8(10)14-9(11)13-5/h2-3H2,1H3,(H,18,19)(H4,10,11,12,13,14)
InChIKeyQSJASCLKGCZCMY-UHFFFAOYSA-N
XLogP-1.06
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-ethyl-1-[(1-methyltriazol-4-yl)methyl]triazole-4-carboxylic acid
CID 107052610
1-[(4-bromophenyl)methyl]-5-ethyltriazole-4-carboxylic acid
CID 53489605
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
5-ethyl-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylic acid
CID 62060604
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
5-ethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62060124
5-ethyl-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxylic acid
CID 62060762
5-ethyl-1-hydroxytriazole-4-carboxylic acid
CID 66632331
5-ethyl-1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62060129
5-(2-aminoethyl)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103119334
5-ethyl-1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 82891911
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055959

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid (CID 55031636) is 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1Cc1nc(N)nc(N)n1.
What is the InChIKey of 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid?
The InChIKey is QSJASCLKGCZCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N8O2/c1-2-4-6(7(18)19)15-16-17(4)3-5-12-8(10)14-9(11)13-5/h2-3H2,1H3,(H,18,19)(H4,10,11,12,13,14).
What are the key properties of 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid?
1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid has a molecular weight of 264.25 g/mol, XLogP of -1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 55031636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).