2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide

C10H17N5OS — CID 46984818

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide
SMILESCc1nc(SCC(=O)NC[C@H]2CCCN2)n[nH]1
InChIInChI=1S/C10H17N5OS/c1-7-13-10(15-14-7)17-6-9(16)12-5-8-3-2-4-11-8/h8,11H,2-6H2,1H3,(H,12,16)(H,13,14,15)/t8-/m1/s1
InChIKeyWHNZLAIIEYQJHV-MRVPVSSYSA-N
MW255.35 g/mol
LogP0.07
Rot. Bonds5

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide (PubChem CID 46984818) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide
PubChem CID46984818
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide
SMILESCc1nc(SCC(=O)NC[C@H]2CCCN2)n[nH]1
InChIInChI=1S/C10H17N5OS/c1-7-13-10(15-14-7)17-6-9(16)12-5-8-3-2-4-11-8/h8,11H,2-6H2,1H3,(H,12,16)(H,13,14,15)/t8-/m1/s1
InChIKeyWHNZLAIIEYQJHV-MRVPVSSYSA-N
XLogP0.07
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide (CID 46984818) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide is Cc1nc(SCC(=O)NC[C@H]2CCCN2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is WHNZLAIIEYQJHV-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-7-13-10(15-14-7)17-6-9(16)12-5-8-3-2-4-11-8/h8,11H,2-6H2,1H3,(H,12,16)(H,13,14,15)/t8-/m1/s1.
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 255.35 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 46984818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).