N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide

C9H14N4OS — CID 103725791

IUPACN-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide
SMILESCC(NC(=O)C1CCCS1)c1ncn[nH]1
InChIInChI=1S/C9H14N4OS/c1-6(8-10-5-11-13-8)12-9(14)7-3-2-4-15-7/h5-7H,2-4H2,1H3,(H,12,14)(H,10,11,13)
InChIKeyGHLJASUJHLNOBO-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.88
Rot. Bonds3

About N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide

N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide (PubChem CID 103725791) has the molecular formula C9H14N4OS and a molecular weight of 226.30 g/mol. Its IUPAC name is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide
PubChem CID103725791
Molecular FormulaC9H14N4OS
Molecular Weight226.30 g/mol
Exact Mass226.09
IUPAC NameN-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide
SMILESCC(NC(=O)C1CCCS1)c1ncn[nH]1
InChIInChI=1S/C9H14N4OS/c1-6(8-10-5-11-13-8)12-9(14)7-3-2-4-15-7/h5-7H,2-4H2,1H3,(H,12,14)(H,10,11,13)
InChIKeyGHLJASUJHLNOBO-UHFFFAOYSA-N
XLogP0.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]-N-[(2R)-2-pyrrolidinylmethyl]acetamide hydrochloride
CID 46984818
3-(methylthio)-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 91790249
N-[2-sulfanyl-4-(1H-1,2,4-triazol-5-yl)butyl]acetamide
CID 88505126
2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide
CID 50978759
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
CID 52398182
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
CID 52398183
2-(1,1-dioxothiolan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883538
2-(carbamoylamino)-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 54884624
7a-methyl-5-oxo-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 54884804
2-amino-4-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 54885271
N-(1H-1,2,4-triazol-5-ylmethyl)pentanamide
CID 60981848
3-(2-amino-2-oxoethyl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982198

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide?
The IUPAC name of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide (CID 103725791) is N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide.
What is the SMILES notation for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide?
The canonical SMILES for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide is CC(NC(=O)C1CCCS1)c1ncn[nH]1.
What is the InChIKey of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide?
The InChIKey is GHLJASUJHLNOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS/c1-6(8-10-5-11-13-8)12-9(14)7-3-2-4-15-7/h5-7H,2-4H2,1H3,(H,12,14)(H,10,11,13).
What are the key properties of N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide?
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide has a molecular weight of 226.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiolane-2-carboxamide is sourced from PubChem (CID 103725791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).