2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

C13H21N5O2S — CID 43416316

IUPAC2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nncn1C1CC1)N1CCN(CCO)CC1
InChIInChI=1S/C13H21N5O2S/c19-8-7-16-3-5-17(6-4-16)12(20)9-21-13-15-14-10-18(13)11-1-2-11/h10-11,19H,1-9H2
InChIKeyRBQBHSKVMAKJDN-UHFFFAOYSA-N
MW311.41 g/mol
LogP-0.16
Rot. Bonds6

About 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone (PubChem CID 43416316) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
PubChem CID43416316
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nncn1C1CC1)N1CCN(CCO)CC1
InChIInChI=1S/C13H21N5O2S/c19-8-7-16-3-5-17(6-4-16)12(20)9-21-13-15-14-10-18(13)11-1-2-11/h10-11,19H,1-9H2
InChIKeyRBQBHSKVMAKJDN-UHFFFAOYSA-N
XLogP-0.16
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-[[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 24632347
1-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63031639
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-hydroxypropyl)acetamide
CID 43417624
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxy-2,2-dimethylbutyl)acetamide
CID 103825067
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 47138457
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
N-cyclopentyl-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42122810
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydroxy-2-methylpropyl)acetamide
CID 66170637
1-[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 72866519
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)-N-(2-methoxyethyl)acetamide
CID 115902299
N-(cyclohexylcarbamoyl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17439419
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-hydroxycyclohexyl)acetamide
CID 43394599

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone (CID 43416316) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone is O=C(CSc1nncn1C1CC1)N1CCN(CCO)CC1.
What is the InChIKey of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
The InChIKey is RBQBHSKVMAKJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c19-8-7-16-3-5-17(6-4-16)12(20)9-21-13-15-14-10-18(13)11-1-2-11/h10-11,19H,1-9H2.
What are the key properties of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone?
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone has a molecular weight of 311.41 g/mol, XLogP of -0.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 43416316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).