N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide

C13H16N4OS — CID 95317065

IUPACN-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide
SMILESCCSc1ccc([C@H](C)NC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C13H16N4OS/c1-3-19-11-6-4-10(5-7-11)9(2)15-13(18)12-8-14-17-16-12/h4-9H,3H2,1-2H3,(H,15,18)(H,14,16,17)/t9-/m0/s1
InChIKeyMLKIUFXOARVGJF-VIFPVBQESA-N
MW276.37 g/mol
LogP2.41
Rot. Bonds5

About N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide

N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide (PubChem CID 95317065) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide
PubChem CID95317065
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide
SMILESCCSc1ccc([C@H](C)NC(=O)c2cn[nH]n2)cc1
InChIInChI=1S/C13H16N4OS/c1-3-19-11-6-4-10(5-7-11)9(2)15-13(18)12-8-14-17-16-12/h4-9H,3H2,1-2H3,(H,15,18)(H,14,16,17)/t9-/m0/s1
InChIKeyMLKIUFXOARVGJF-VIFPVBQESA-N
XLogP2.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-ethoxyphenyl)ethyl]-2H-triazole-4-carboxamide
CID 112732846
N-[1-(4-sulfamoylphenyl)ethyl]-2H-triazole-4-carboxamide
CID 112732641
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide
CID 95715538
N-[1-(3-fluorophenyl)ethyl]-2H-triazole-4-carboxamide
CID 47334811
(2R)-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 78929265
N-[1-(1,3-thiazol-2-yl)ethyl]-2H-triazole-4-carboxamide
CID 78945961
N-[1-(2-methoxyphenyl)ethyl]-2H-triazole-4-carboxamide
CID 47334802
N-(1-naphthalen-1-ylethyl)-2H-triazole-4-carboxamide
CID 112732639
N-(1-amino-1-oxopropan-2-yl)-2H-triazole-4-carboxamide
CID 112732798
3-amino-N-[1-(4-ethylsulfanylphenyl)ethyl]propanamide
CID 119318049
N-[1-(ethylamino)-1-oxopropan-2-yl]-2H-triazole-4-carboxamide
CID 112732760
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2H-triazole-4-carboxamide
CID 112733461

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide (CID 95317065) is N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide is CCSc1ccc([C@H](C)NC(=O)c2cn[nH]n2)cc1.
What is the InChIKey of N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide?
The InChIKey is MLKIUFXOARVGJF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-19-11-6-4-10(5-7-11)9(2)15-13(18)12-8-14-17-16-12/h4-9H,3H2,1-2H3,(H,15,18)(H,14,16,17)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide?
N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide has a molecular weight of 276.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-ethylsulfanylphenyl)ethyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 95317065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).