5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid

C25H30N8O2 — CID 19017678

IUPAC5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nnn(CC(C)C)c1C(=O)O
InChIInChI=1S/C25H30N8O2/c1-4-5-14-32(24-22(25(34)35)33(31-28-24)15-17(2)3)16-18-10-12-19(13-11-18)20-8-6-7-9-21(20)23-26-29-30-27-23/h6-13,17H,4-5,14-16H2,1-3H3,(H,34,35)(H,26,27,29,30)
InChIKeyLTIBWTGQXRKVOU-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.29
Rot. Bonds11

About 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid

5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 19017678) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID19017678
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nnn(CC(C)C)c1C(=O)O
InChIInChI=1S/C25H30N8O2/c1-4-5-14-32(24-22(25(34)35)33(31-28-24)15-17(2)3)16-18-10-12-19(13-11-18)20-8-6-7-9-21(20)23-26-29-30-27-23/h6-13,17H,4-5,14-16H2,1-3H3,(H,34,35)(H,26,27,29,30)
InChIKeyLTIBWTGQXRKVOU-UHFFFAOYSA-N
XLogP4.29
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid with MolForge

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Related Compounds

Losartan carboxylic acid
CID 108185
Dmp 811
CID 3081289
5-(2,5-dimethylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 14962857
5-(2-methyl-5-propylpyrrol-1-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 14962859
3-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazine-2-carboxylic acid
CID 15657929
Dehydro Olmesartan
CID 9888820
2-Propyl-1-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1H-imidazole-4,5-dicarboxylic acid
CID 9867446
5-Isopropyl-2-propyl-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid
CID 9910561
4-Hydroxymethyl-2-propyl-1-{4-[2-(tetrazol-5-yl)phenyl]phenyl}methylimidazole-5-carboxylic acid
CID 10645687
2-Propyl-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid
CID 10834137
3-methyl-5-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,2,4-triazine-6-carboxylic acid
CID 15657914
5-methyl-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazine-2-carboxylic acid
CID 15657928

Frequently Asked Questions

What is the IUPAC name of 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid (CID 19017678) is 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nnn(CC(C)C)c1C(=O)O.
What is the InChIKey of 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is LTIBWTGQXRKVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-4-5-14-32(24-22(25(34)35)33(31-28-24)15-17(2)3)16-18-10-12-19(13-11-18)20-8-6-7-9-21(20)23-26-29-30-27-23/h6-13,17H,4-5,14-16H2,1-3H3,(H,34,35)(H,26,27,29,30).
What are the key properties of 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid?
5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 474.57 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 19017678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).