(7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

C22H15Cl2N5 — CID 2016402

IUPAC(7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESClc1cccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3nnnn32)c1Cl
InChIInChI=1S/C22H15Cl2N5/c23-18-8-4-7-17(21(18)24)20-13-19(25-22-26-27-28-29(20)22)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,20H,(H,25,26,28)/t20-/m0/s1
InChIKeyZDQNXTXWNMDNMR-FQEVSTJZSA-N
MW420.30 g/mol
LogP5.70
Rot. Bonds3

About (7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine

(7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (PubChem CID 2016402) has the molecular formula C22H15Cl2N5 and a molecular weight of 420.30 g/mol. Its IUPAC name is (7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
PubChem CID2016402
Molecular FormulaC22H15Cl2N5
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name(7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
SMILESClc1cccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3nnnn32)c1Cl
InChIInChI=1S/C22H15Cl2N5/c23-18-8-4-7-17(21(18)24)20-13-19(25-22-26-27-28-29(20)22)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,20H,(H,25,26,28)/t20-/m0/s1
InChIKeyZDQNXTXWNMDNMR-FQEVSTJZSA-N
XLogP5.70
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2,4-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3526004
7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3784860
7-(2,3-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3527814
5-(4-chlorophenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3464812
5-(4-chlorophenyl)-7-(2-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 2921137
5-(4-bromophenyl)-7-(2,4-dichlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3739128
(7R)-5-(4-bromophenyl)-7-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 136856742
(7S)-5-(4-methylphenyl)-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 686429
(7S)-7-(2-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135617920
(7S)-7-(2,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 675369
(7R)-7-(2-fluorophenyl)-5-pyridin-3-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 135726819
7-(2,4-dichlorophenyl)-5-(3-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3796566

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine (CID 2016402) is (7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is Clc1cccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3nnnn32)c1Cl.
What is the InChIKey of (7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
The InChIKey is ZDQNXTXWNMDNMR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H15Cl2N5/c23-18-8-4-7-17(21(18)24)20-13-19(25-22-26-27-28-29(20)22)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,20H,(H,25,26,28)/t20-/m0/s1.
What are the key properties of (7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine?
(7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine has a molecular weight of 420.30 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2,3-dichlorophenyl)-5-(4-phenylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2016402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).