3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C18H23N5O2S — CID 162630320

IUPAC3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCCCCCc1nc(-c2ccc3cc[nH]c3n2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H23N5O2S/c1-2-3-4-5-16-21-18(15-7-6-13-8-10-19-17(13)20-15)23(22-16)14-9-11-26(24,25)12-14/h6-8,10,14H,2-5,9,11-12H2,1H3,(H,19,20)
InChIKeyPKMABZGFSQUKOM-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.91
Rot. Bonds6

About 3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 162630320) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID162630320
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCCCCCc1nc(-c2ccc3cc[nH]c3n2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H23N5O2S/c1-2-3-4-5-16-21-18(15-7-6-13-8-10-19-17(13)20-15)23(22-16)14-9-11-26(24,25)12-14/h6-8,10,14H,2-5,9,11-12H2,1H3,(H,19,20)
InChIKeyPKMABZGFSQUKOM-UHFFFAOYSA-N
XLogP2.91
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
CID 139000620
1-(1,1-dioxothiolan-3-yl)-3-pentylpyrazol-5-amine
CID 43159048
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
CID 110390778
4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 72872447
(3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97188558
4-[2-(1,1-dioxothiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-N-methyl-1,3-thiazol-2-amine
CID 72873243
5-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 136696884
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
(3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97453254
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine
CID 66147330
3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72904081

Frequently Asked Questions

What is the IUPAC name of 3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 162630320) is 3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is CCCCCc1nc(-c2ccc3cc[nH]c3n2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is PKMABZGFSQUKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-2-3-4-5-16-21-18(15-7-6-13-8-10-19-17(13)20-15)23(22-16)14-9-11-26(24,25)12-14/h6-8,10,14H,2-5,9,11-12H2,1H3,(H,19,20).
What are the key properties of 3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 373.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 162630320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).