2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol

C16H23N5O3S — CID 97456931

IUPAC2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol
SMILESCN(CCc1nc(-c2ccncc2)nn1CCO)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N5O3S/c1-20(14-5-11-25(23,24)12-14)8-4-15-18-16(19-21(15)9-10-22)13-2-6-17-7-3-13/h2-3,6-7,14,22H,4-5,8-12H2,1H3/t14-/m1/s1
InChIKeyYIUVDBWEFFRQFH-CQSZACIVSA-N
MW365.46 g/mol
LogP-0.01
Rot. Bonds7

About 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol

2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol (PubChem CID 97456931) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol
PubChem CID97456931
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol
SMILESCN(CCc1nc(-c2ccncc2)nn1CCO)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H23N5O3S/c1-20(14-5-11-25(23,24)12-14)8-4-15-18-16(19-21(15)9-10-22)13-2-6-17-7-3-13/h2-3,6-7,14,22H,4-5,8-12H2,1H3/t14-/m1/s1
InChIKeyYIUVDBWEFFRQFH-CQSZACIVSA-N
XLogP-0.01
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-[2-[5-(1H-indol-3-yl)-2-methyl-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 136696875
N-[[2-butyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 72837551
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 125168925
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723392
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 8722642
(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97444451
(3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide
CID 97443291
N-methyl-N-[2-[2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]ethyl]-1,1-dioxothiolan-3-amine
CID 131950982
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 43031888
(3S)-N-[2-[2-(2-chlorophenyl)-1,2,4-triazol-3-yl]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 97116515
tert-butyl N-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcarbamate
CID 91324248

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol (CID 97456931) is 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol is CN(CCc1nc(-c2ccncc2)nn1CCO)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol?
The InChIKey is YIUVDBWEFFRQFH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-20(14-5-11-25(23,24)12-14)8-4-15-18-16(19-21(15)9-10-22)13-2-6-17-7-3-13/h2-3,6-7,14,22H,4-5,8-12H2,1H3/t14-/m1/s1.
What are the key properties of 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol?
2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol has a molecular weight of 365.46 g/mol, XLogP of -0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 97456931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).