3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol

C23H24N4O2S10 — CID 139298436

IUPAC3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol
SMILESCc1cc(OCc2nnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1C#CCO
InChIInChI=1S/C23H24N4O2S10/c1-13-10-16(7-6-14(13)4-3-9-28)29-12-17-25-26-18(27(17)15-5-2-8-24-11-15)39-23(38)21(34,35)19(30,31)20(32,33)22(23,36)37/h2,5-8,10-11,28,30-38H,9,12H2,1H3
InChIKeyLFSDSYNQQKYUDC-UHFFFAOYSA-N
MW709.14 g/mol
LogP4.85
Rot. Bonds6

About 3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol

3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol (PubChem CID 139298436) has the molecular formula C23H24N4O2S10 and a molecular weight of 709.14 g/mol. Its IUPAC name is 3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol
PubChem CID139298436
Molecular FormulaC23H24N4O2S10
Molecular Weight709.14 g/mol
Exact Mass707.91
IUPAC Name3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol
SMILESCc1cc(OCc2nnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1C#CCO
InChIInChI=1S/C23H24N4O2S10/c1-13-10-16(7-6-14(13)4-3-9-28)29-12-17-25-26-18(27(17)15-5-2-8-24-11-15)39-23(38)21(34,35)19(30,31)20(32,33)22(23,36)37/h2,5-8,10-11,28,30-38H,9,12H2,1H3
InChIKeyLFSDSYNQQKYUDC-UHFFFAOYSA-N
XLogP4.85
TPSA73.06 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.14
LogP ≤ 54.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol (CID 139298436) is 3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol is Cc1cc(OCc2nnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1C#CCO.
What is the InChIKey of 3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is LFSDSYNQQKYUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S10/c1-13-10-16(7-6-14(13)4-3-9-28)29-12-17-25-26-18(27(17)15-5-2-8-24-11-15)39-23(38)21(34,35)19(30,31)20(32,33)22(23,36)37/h2,5-8,10-11,28,30-38H,9,12H2,1H3.
What are the key properties of 3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol?
3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 709.14 g/mol, XLogP of 4.85, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[5-[1,2,2,3,3,4,4,5,5-nonakis(sulfanyl)cyclopentyl]sulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl]methoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 139298436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).