7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide

C26H21N11O3S — CID 91247974

About 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide

7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91247974) has the molecular formula C26H21N11O3S and a molecular weight of 567.60 g/mol. Its IUPAC name is 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 91247974
• Molecular Formula: C26H21N11O3S
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.15
• IUPAC Name: 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide
• SMILES: Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(-c6nn[nH]n6)ccc54)n4c(=S)[nH]nc4n3)ccc2o1
• InChI: InChI=1S/C26H21N11O3S/c1-12-28-18-8-13(2-7-21(18)40-12)11-27-23(38)19-10-20(37-25(30-19)33-34-26(37)41)24(39)29-17-6-4-14-9-15(3-5-16(14)17)22-31-35-36-32-22/h2-3,5,7-10,17H,4,6,11H2,1H3,(H,27,38)(H,29,39)(H,34,41)(H,31,32,35,36)/t17-/m0/s1
• InChIKey: KTCXKNFZBOIOIU-KRWDZBQOSA-N
• XLogP: 2.76
• TPSA: 184.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide?

The IUPAC name of 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide (CID 91247974) is 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide.

What is the SMILES notation for 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide?

The canonical SMILES for 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide is Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc(-c6nn[nH]n6)ccc54)n4c(=S)[nH]nc4n3)ccc2o1.

What is the InChIKey of 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is KTCXKNFZBOIOIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H21N11O3S/c1-12-28-18-8-13(2-7-21(18)40-12)11-27-23(38)19-10-20(37-25(30-19)33-34-26(37)41)24(39)29-17-6-4-14-9-15(3-5-16(14)17)22-31-35-36-32-22/h2-3,5,7-10,17H,4,6,11H2,1H3,(H,27,38)(H,29,39)(H,34,41)(H,31,32,35,36)/t17-/m0/s1.

What are the key properties of 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide?

7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 567.60 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-sulfanylidene-5-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91247974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).