(7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C12H10N5O2- — CID 135556977

IUPAC(7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCc1ccc([C@@H]2C=C(C(=O)[O-])Nc3nnnn32)cc1
InChIInChI=1S/C12H11N5O2/c1-7-2-4-8(5-3-7)10-6-9(11(18)19)13-12-14-15-16-17(10)12/h2-6,10H,1H3,(H,18,19)(H,13,14,16)/p-1/t10-/m0/s1
InChIKeyFXKVYMDYNZFJPC-JTQLQIEISA-M
MW256.25 g/mol
LogP-0.37
Rot. Bonds2

About (7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

(7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 135556977) has the molecular formula C12H10N5O2- and a molecular weight of 256.25 g/mol. Its IUPAC name is (7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID135556977
Molecular FormulaC12H10N5O2-
Molecular Weight256.25 g/mol
Exact Mass256.08
IUPAC Name(7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCc1ccc([C@@H]2C=C(C(=O)[O-])Nc3nnnn32)cc1
InChIInChI=1S/C12H11N5O2/c1-7-2-4-8(5-3-7)10-6-9(11(18)19)13-12-14-15-16-17(10)12/h2-6,10H,1H3,(H,18,19)(H,13,14,16)/p-1/t10-/m0/s1
InChIKeyFXKVYMDYNZFJPC-JTQLQIEISA-M
XLogP-0.37
TPSA95.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135556993
(7S)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763718
(7S)-7-(4-bromophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763714
(7S)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135763737
(7R)-7-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763736
(7R)-7-(4-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668421
(7S)-5-(4-methylphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 686429
(7S)-5-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736316
(7R)-7-(3-bromo-4-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668425
7-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135647299
7-(4-ethoxyphenyl)-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 662198
(7R)-7-(3-bromo-4-fluorophenyl)-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736406

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of (7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 135556977) is (7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for (7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for (7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is Cc1ccc([C@@H]2C=C(C(=O)[O-])Nc3nnnn32)cc1.
What is the InChIKey of (7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is FXKVYMDYNZFJPC-JTQLQIEISA-M. The full InChI is InChI=1S/C12H11N5O2/c1-7-2-4-8(5-3-7)10-6-9(11(18)19)13-12-14-15-16-17(10)12/h2-6,10H,1H3,(H,18,19)(H,13,14,16)/p-1/t10-/m0/s1.
What are the key properties of (7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
(7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 256.25 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 135556977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).