3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid

C22H22N8O2 — CID 15657914

IUPAC3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)nnc1C(=O)O
InChIInChI=1S/C22H22N8O2/c1-3-12-30(21-19(22(31)32)25-24-14(2)23-21)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20-26-28-29-27-20/h4-11H,3,12-13H2,1-2H3,(H,31,32)(H,26,27,28,29)
InChIKeyHTAYJNQOXVXHQD-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.14
Rot. Bonds8

About 3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid

3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid (PubChem CID 15657914) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid
PubChem CID15657914
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)nnc1C(=O)O
InChIInChI=1S/C22H22N8O2/c1-3-12-30(21-19(22(31)32)25-24-14(2)23-21)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20-26-28-29-27-20/h4-11H,3,12-13H2,1-2H3,(H,31,32)(H,26,27,28,29)
InChIKeyHTAYJNQOXVXHQD-UHFFFAOYSA-N
XLogP3.14
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid?
The IUPAC name of 3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid (CID 15657914) is 3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid?
The canonical SMILES for 3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)nnc1C(=O)O.
What is the InChIKey of 3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid?
The InChIKey is HTAYJNQOXVXHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-3-12-30(21-19(22(31)32)25-24-14(2)23-21)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)20-26-28-29-27-20/h4-11H,3,12-13H2,1-2H3,(H,31,32)(H,26,27,28,29).
What are the key properties of 3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid?
3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 15657914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).