5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione

C22H20N8O2 — CID 135744239

IUPAC5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2n[nH]c(=O)n12
InChIInChI=1S/C22H20N8O2/c1-2-5-18-17(20(31)23-21-26-27-22(32)30(18)21)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-24-28-29-25-19/h3-4,6-11H,2,5,12H2,1H3,(H,27,32)(H,23,26,31)(H,24,25,28,29)
InChIKeyMGXXDVIOKXBGHT-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.10
Rot. Bonds6

About 5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione

5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione (PubChem CID 135744239) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione.

Molecular Properties

Compound Name5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione
PubChem CID135744239
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2n[nH]c(=O)n12
InChIInChI=1S/C22H20N8O2/c1-2-5-18-17(20(31)23-21-26-27-22(32)30(18)21)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-24-28-29-25-19/h3-4,6-11H,2,5,12H2,1H3,(H,27,32)(H,23,26,31)(H,24,25,28,29)
InChIKeyMGXXDVIOKXBGHT-UHFFFAOYSA-N
XLogP2.10
TPSA137.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-6-one
CID 135525308
5-butyl-2-hydroxy-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-8H-imidazo[1,2-a]pyrimidin-7-one
CID 135997286
2-butyl-5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrazol-3-one
CID 91934767
2-methyl-6-propyl-5,7-bis[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-b][1,2,4]triazole
CID 19002227
1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 67839838
2-methyl-7-propyl-6-[[4-[3-(2H-tetrazol-5-yl)thiophen-2-yl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 135744246
ethyl 2-[2,4-dioxo-6-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-pyrimidin-3-yl]acetate
CID 67618162
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-thiazole-5-carboxylic acid
CID 67869168
5-butyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[1,2-a]pyrimidine-3,7-dione
CID 18979028
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156
4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 67921146

Frequently Asked Questions

What is the IUPAC name of 5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione?
The IUPAC name of 5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione (CID 135744239) is 5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione.
What is the SMILES notation for 5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione?
The canonical SMILES for 5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione is CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2n[nH]c(=O)n12.
What is the InChIKey of 5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione?
The InChIKey is MGXXDVIOKXBGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-2-5-18-17(20(31)23-21-26-27-22(32)30(18)21)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-24-28-29-25-19/h3-4,6-11H,2,5,12H2,1H3,(H,27,32)(H,23,26,31)(H,24,25,28,29).
What are the key properties of 5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione?
5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione has a molecular weight of 428.46 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,7-dione is sourced from PubChem (CID 135744239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).