(7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C17H13N5O2 — CID 135928058

IUPAC(7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESC1=C(c2ccc3c(c2)OCO3)Nc2nnnn2[C@@H]1c1ccccc1
InChIInChI=1S/C17H13N5O2/c1-2-4-11(5-3-1)14-9-13(18-17-19-20-21-22(14)17)12-6-7-15-16(8-12)24-10-23-15/h1-9,14H,10H2,(H,18,19,21)/t14-/m0/s1
InChIKeyQNVZCTWTYFMIKA-AWEZNQCLSA-N
MW319.32 g/mol
LogP2.46
Rot. Bonds2

About (7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine

(7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 135928058) has the molecular formula C17H13N5O2 and a molecular weight of 319.32 g/mol. Its IUPAC name is (7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID135928058
Molecular FormulaC17H13N5O2
Molecular Weight319.32 g/mol
Exact Mass319.11
IUPAC Name(7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESC1=C(c2ccc3c(c2)OCO3)Nc2nnnn2[C@@H]1c1ccccc1
InChIInChI=1S/C17H13N5O2/c1-2-4-11(5-3-1)14-9-13(18-17-19-20-21-22(14)17)12-6-7-15-16(8-12)24-10-23-15/h1-9,14H,10H2,(H,18,19,21)/t14-/m0/s1
InChIKeyQNVZCTWTYFMIKA-AWEZNQCLSA-N
XLogP2.46
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-5-(4-methylphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 686429
(7R)-5-(4-methoxyphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 686428
5-(3-methoxyphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 661596
(7S)-7-(3-methylphenyl)-5-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136736455
(7R)-5-(1,3-benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136689142
5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3564754
7-(3-nitrophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3723397
5-(4-chlorophenyl)-7-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4074380
(7S)-5-(4-fluorophenyl)-7-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 950889
5-(3,4-dimethylphenyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2969290
(7S)-7-(3-fluorophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136742955
5-(4-ethylphenyl)-7-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 4121049

Frequently Asked Questions

What is the IUPAC name of (7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 135928058) is (7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine is C1=C(c2ccc3c(c2)OCO3)Nc2nnnn2[C@@H]1c1ccccc1.
What is the InChIKey of (7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is QNVZCTWTYFMIKA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13N5O2/c1-2-4-11(5-3-1)14-9-13(18-17-19-20-21-22(14)17)12-6-7-15-16(8-12)24-10-23-15/h1-9,14H,10H2,(H,18,19,21)/t14-/m0/s1.
What are the key properties of (7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
(7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 319.32 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-(1,3-benzodioxol-5-yl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135928058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).