4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole

C27H14N16OS — CID 141325581

IUPAC4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole
SMILESc1ccc(-c2nc3cc(-c4conn4)c(-c4csnn4)c(-c4c[nH]nn4)c3c(-c3cccc4[nH]nnc34)c2-c2nnn[nH]2)nc1
InChIInChI=1S/C27H14N16OS/c1-2-7-28-14(5-1)26-24(27-36-40-41-37-27)21(12-4-3-6-15-25(12)35-39-31-15)22-16(30-26)8-13(18-10-44-42-33-18)20(19-11-45-43-34-19)23(22)17-9-29-38-32-17/h1-11H,(H,29,32,38)(H,31,35,39)(H,36,37,40,41)
InChIKeyCVCNQUUGJOSTNC-UHFFFAOYSA-N
MW610.59 g/mol
LogP3.77
Rot. Bonds6

About 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole

4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole (PubChem CID 141325581) has the molecular formula C27H14N16OS and a molecular weight of 610.59 g/mol. Its IUPAC name is 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole.

Molecular Properties

Compound Name4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole
PubChem CID141325581
Molecular FormulaC27H14N16OS
Molecular Weight610.59 g/mol
Exact Mass610.13
IUPAC Name4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole
SMILESc1ccc(-c2nc3cc(-c4conn4)c(-c4csnn4)c(-c4c[nH]nn4)c3c(-c3cccc4[nH]nnc34)c2-c2nnn[nH]2)nc1
InChIInChI=1S/C27H14N16OS/c1-2-7-28-14(5-1)26-24(27-36-40-41-37-27)21(12-4-3-6-15-25(12)35-39-31-15)22-16(30-26)8-13(18-10-44-42-33-18)20(19-11-45-43-34-19)23(22)17-9-29-38-32-17/h1-11H,(H,29,32,38)(H,31,35,39)(H,36,37,40,41)
InChIKeyCVCNQUUGJOSTNC-UHFFFAOYSA-N
XLogP3.77
TPSA228.08 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.59
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole with MolForge

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Related Compounds

4-[8-(1H-pyrrol-2-yl)-4-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-3-(1,2-thiazol-3-yl)-5-(1H-triazol-4-yl)cinnolin-7-yl]oxadiazole
CID 141196409

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole?
The IUPAC name of 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole (CID 141325581) is 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole.
What is the SMILES notation for 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole?
The canonical SMILES for 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole is c1ccc(-c2nc3cc(-c4conn4)c(-c4csnn4)c(-c4c[nH]nn4)c3c(-c3cccc4[nH]nnc34)c2-c2nnn[nH]2)nc1.
What is the InChIKey of 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole?
The InChIKey is CVCNQUUGJOSTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14N16OS/c1-2-7-28-14(5-1)26-24(27-36-40-41-37-27)21(12-4-3-6-15-25(12)35-39-31-15)22-16(30-26)8-13(18-10-44-42-33-18)20(19-11-45-43-34-19)23(22)17-9-29-38-32-17/h1-11H,(H,29,32,38)(H,31,35,39)(H,36,37,40,41).
What are the key properties of 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole?
4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole has a molecular weight of 610.59 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-benzotriazol-4-yl)-2-pyridin-2-yl-3-(1H-tetrazol-5-yl)-6-(thiadiazol-4-yl)-5-(1H-triazol-4-yl)quinolin-7-yl]oxadiazole is sourced from PubChem (CID 141325581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).