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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate

C29H32N8O3S10 — CID 139298262

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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
SMILESCc1cc(OCc2nnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1C#CCOC(=O)NCCc1ncnn1C
InChIInChI=1S/C29H32N8O3S10/c1-17-13-20(8-7-18(17)5-4-12-39-24(38)31-11-9-21-32-16-33-36(21)2)40-15-22-34-35-23(37(22)19-6-3-10-30-14-19)50-29(49)27(45,46)25(41,42)26(43,44)28(29,47)48/h3,6-8,10,13-14,16,41-49H,9,11-12,15H2,1-2H3,(H,31,38)
InChIKeyFCFSFPVRYKOSDI-UHFFFAOYSA-N
MW861.30 g/mol
LogP4.95
Rot. Bonds10

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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate

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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate (PubChem CID 139298262) has the molecular formula C29H32N8O3S10 and a molecular weight of 861.30 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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate.

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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
PubChem CID139298262
Molecular FormulaC29H32N8O3S10
Molecular Weight861.30 g/mol
Exact Mass859.98
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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate
SMILESCc1cc(OCc2nnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1C#CCOC(=O)NCCc1ncnn1C
InChIInChI=1S/C29H32N8O3S10/c1-17-13-20(8-7-18(17)5-4-12-39-24(38)31-11-9-21-32-16-33-36(21)2)40-15-22-34-35-23(37(22)19-6-3-10-30-14-19)50-29(49)27(45,46)25(41,42)26(43,44)28(29,47)48/h3,6-8,10,13-14,16,41-49H,9,11-12,15H2,1-2H3,(H,31,38)
InChIKeyFCFSFPVRYKOSDI-UHFFFAOYSA-N
XLogP4.95
TPSA121.87 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.30
LogP ≤ 54.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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'}

Analyze 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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate with MolForge

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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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate (CID 139298262) 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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate.
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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate is Cc1cc(OCc2nnc(SC3(S)C(S)(S)C(S)(S)C(S)(S)C3(S)S)n2-c2cccnc2)ccc1C#CCOC(=O)NCCc1ncnn1C.
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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
The InChIKey is FCFSFPVRYKOSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3S10/c1-17-13-20(8-7-18(17)5-4-12-39-24(38)31-11-9-21-32-16-33-36(21)2)40-15-22-34-35-23(37(22)19-6-3-10-30-14-19)50-29(49)27(45,46)25(41,42)26(43,44)28(29,47)48/h3,6-8,10,13-14,16,41-49H,9,11-12,15H2,1-2H3,(H,31,38).
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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate?
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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate has a molecular weight of 861.30 g/mol, XLogP of 4.95, 10 rotatable bonds, 10 hydrogen bond donors, and 20 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-ynyl N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]carbamate is sourced from PubChem (CID 139298262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).