2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

C21H24N4OS2 — CID 4880966

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
SMILESCCn1c(SC(C)C(=O)NC2CCCc3ccccc32)nnc1-c1cccs1
InChIInChI=1S/C21H24N4OS2/c1-3-25-19(18-12-7-13-27-18)23-24-21(25)28-14(2)20(26)22-17-11-6-9-15-8-4-5-10-16(15)17/h4-5,7-8,10,12-14,17H,3,6,9,11H2,1-2H3,(H,22,26)
InChIKeyGJVRTXVGQLONOW-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.70
Rot. Bonds6

About 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (PubChem CID 4880966) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
PubChem CID4880966
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
SMILESCCn1c(SC(C)C(=O)NC2CCCc3ccccc32)nnc1-c1cccs1
InChIInChI=1S/C21H24N4OS2/c1-3-25-19(18-12-7-13-27-18)23-24-21(25)28-14(2)20(26)22-17-11-6-9-15-8-4-5-10-16(15)17/h4-5,7-8,10,12-14,17H,3,6,9,11H2,1-2H3,(H,22,26)
InChIKeyGJVRTXVGQLONOW-UHFFFAOYSA-N
XLogP4.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide (CID 4880966) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is CCn1c(SC(C)C(=O)NC2CCCc3ccccc32)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
The InChIKey is GJVRTXVGQLONOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-3-25-19(18-12-7-13-27-18)23-24-21(25)28-14(2)20(26)22-17-11-6-9-15-8-4-5-10-16(15)17/h4-5,7-8,10,12-14,17H,3,6,9,11H2,1-2H3,(H,22,26).
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide has a molecular weight of 412.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 4880966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).