2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C22H21N9O — CID 135744242

IUPAC2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2nc(N)nn12
InChIInChI=1S/C22H21N9O/c1-2-5-18-17(20(32)24-22-25-21(23)28-31(18)22)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-26-29-30-27-19/h3-4,6-11H,2,5,12H2,1H3,(H,26,27,29,30)(H3,23,24,25,28,32)
InChIKeyFPYYWHOTLSLBSR-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.39
Rot. Bonds6

About 2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 135744242) has the molecular formula C22H21N9O and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID135744242
Molecular FormulaC22H21N9O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2nc(N)nn12
InChIInChI=1S/C22H21N9O/c1-2-5-18-17(20(32)24-22-25-21(23)28-31(18)22)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-26-29-30-27-19/h3-4,6-11H,2,5,12H2,1H3,(H,26,27,29,30)(H3,23,24,25,28,32)
InChIKeyFPYYWHOTLSLBSR-UHFFFAOYSA-N
XLogP2.39
TPSA143.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 135744242) is 2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)[nH]c2nc(N)nn12.
What is the InChIKey of 2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is FPYYWHOTLSLBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O/c1-2-5-18-17(20(32)24-22-25-21(23)28-31(18)22)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)19-26-29-30-27-19/h3-4,6-11H,2,5,12H2,1H3,(H,26,27,29,30)(H3,23,24,25,28,32).
What are the key properties of 2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 427.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-propyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 135744242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).