N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide

C14H20N4O2S — CID 97241207

IUPACN-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
SMILESCCc1sc([C@H](C)NC(=O)Cn2cc(CO)nn2)cc1C
InChIInChI=1S/C14H20N4O2S/c1-4-12-9(2)5-13(21-12)10(3)15-14(20)7-18-6-11(8-19)16-17-18/h5-6,10,19H,4,7-8H2,1-3H3,(H,15,20)/t10-/m0/s1
InChIKeyWOJIFDTXHBUMMU-JTQLQIEISA-N
MW308.41 g/mol
LogP1.58
Rot. Bonds6

About N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide

N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide (PubChem CID 97241207) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
PubChem CID97241207
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC NameN-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide
SMILESCCc1sc([C@H](C)NC(=O)Cn2cc(CO)nn2)cc1C
InChIInChI=1S/C14H20N4O2S/c1-4-12-9(2)5-13(21-12)10(3)15-14(20)7-18-6-11(8-19)16-17-18/h5-6,10,19H,4,7-8H2,1-3H3,(H,15,20)/t10-/m0/s1
InChIKeyWOJIFDTXHBUMMU-JTQLQIEISA-N
XLogP1.58
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide (CID 97241207) is N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide is CCc1sc([C@H](C)NC(=O)Cn2cc(CO)nn2)cc1C.
What is the InChIKey of N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide?
The InChIKey is WOJIFDTXHBUMMU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-12-9(2)5-13(21-12)10(3)15-14(20)7-18-6-11(8-19)16-17-18/h5-6,10,19H,4,7-8H2,1-3H3,(H,15,20)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide?
N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide has a molecular weight of 308.41 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-[4-(hydroxymethyl)triazol-1-yl]acetamide is sourced from PubChem (CID 97241207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).