5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline

C28H20ClN9 — CID 10229664

IUPAC5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline
SMILESCn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)n1ccnc1-c1ccccc1
InChIInChI=1S/C28H20ClN9/c1-36-17-30-16-24(36)26(37-13-12-31-27(37)18-6-3-2-4-7-18)20-10-11-23-22(15-20)25(19-8-5-9-21(29)14-19)32-28-33-34-35-38(23)28/h2-17,26H,1H3
InChIKeyRNFHGBIVRVUGCX-UHFFFAOYSA-N
MW517.98 g/mol
LogP5.23
Rot. Bonds5

About 5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline

5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline (PubChem CID 10229664) has the molecular formula C28H20ClN9 and a molecular weight of 517.98 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline
PubChem CID10229664
Molecular FormulaC28H20ClN9
Molecular Weight517.98 g/mol
Exact Mass517.15
IUPAC Name5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline
SMILESCn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)n1ccnc1-c1ccccc1
InChIInChI=1S/C28H20ClN9/c1-36-17-30-16-24(36)26(37-13-12-31-27(37)18-6-3-2-4-7-18)20-10-11-23-22(15-20)25(19-8-5-9-21(29)14-19)32-28-33-34-35-38(23)28/h2-17,26H,1H3
InChIKeyRNFHGBIVRVUGCX-UHFFFAOYSA-N
XLogP5.23
TPSA91.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline?
The IUPAC name of 5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline (CID 10229664) is 5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline.
What is the SMILES notation for 5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline?
The canonical SMILES for 5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline is Cn1cncc1C(c1ccc2c(c1)c(-c1cccc(Cl)c1)nc1nnnn12)n1ccnc1-c1ccccc1.
What is the InChIKey of 5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline?
The InChIKey is RNFHGBIVRVUGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN9/c1-36-17-30-16-24(36)26(37-13-12-31-27(37)18-6-3-2-4-7-18)20-10-11-23-22(15-20)25(19-8-5-9-21(29)14-19)32-28-33-34-35-38(23)28/h2-17,26H,1H3.
What are the key properties of 5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline?
5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline has a molecular weight of 517.98 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-7-[(3-methylimidazol-4-yl)-(2-phenylimidazol-1-yl)methyl]tetrazolo[1,5-a]quinazoline is sourced from PubChem (CID 10229664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).