bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne

C56H48Br3N9O5S3 — CID 91171925

IUPACbis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne
SMILESCC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[2H]C#C.[2H]C#C
InChIInChI=1S/C18H16BrN3OS.2C17H14BrN3O2S.2C2H2/c1-11(23)10-24-18-21-20-17(19)22(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;2*18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;2*1-2/h2-5,8-9,12H,6-7,10H2,1H3;2*1-4,7-8,10H,5-6,9H2,(H,22,23);2*1-2H/i;;;2*1D
InChIKeyQZKIHDNLJWQZOK-XXZFWEDWSA-N
MW1264.98 g/mol
LogP13.71
Rot. Bonds15

About bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne

bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne (PubChem CID 91171925) has the molecular formula C56H48Br3N9O5S3 and a molecular weight of 1264.98 g/mol. Its IUPAC name is bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne.

Molecular Properties

Compound Namebis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne
PubChem CID91171925
Molecular FormulaC56H48Br3N9O5S3
Molecular Weight1264.98 g/mol
Exact Mass1261.06
IUPAC Namebis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne
SMILESCC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[2H]C#C.[2H]C#C
InChIInChI=1S/C18H16BrN3OS.2C17H14BrN3O2S.2C2H2/c1-11(23)10-24-18-21-20-17(19)22(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;2*18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;2*1-2/h2-5,8-9,12H,6-7,10H2,1H3;2*1-4,7-8,10H,5-6,9H2,(H,22,23);2*1-2H/i;;;2*1D
InChIKeyQZKIHDNLJWQZOK-XXZFWEDWSA-N
XLogP13.71
TPSA183.80 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.98
LogP ≤ 513.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne?
The IUPAC name of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne (CID 91171925) is bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne.
What is the SMILES notation for bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne?
The canonical SMILES for bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne is CC(=O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12.[2H]C#C.[2H]C#C.
What is the InChIKey of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne?
The InChIKey is QZKIHDNLJWQZOK-XXZFWEDWSA-N. The full InChI is InChI=1S/C18H16BrN3OS.2C17H14BrN3O2S.2C2H2/c1-11(23)10-24-18-21-20-17(19)22(18)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16;2*18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14;2*1-2/h2-5,8-9,12H,6-7,10H2,1H3;2*1-4,7-8,10H,5-6,9H2,(H,22,23);2*1-2H/i;;;2*1D.
What are the key properties of bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne?
bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne has a molecular weight of 1264.98 g/mol, XLogP of 13.71, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid);1-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one;deuterioethyne is sourced from PubChem (CID 91171925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).