2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide

C14H20N6OS — CID 50960658

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
SMILESCCc1nc(SCC(=O)N(C)Cc2n[nH]c3c2CCC3)n[nH]1
InChIInChI=1S/C14H20N6OS/c1-3-12-15-14(19-18-12)22-8-13(21)20(2)7-11-9-5-4-6-10(9)16-17-11/h3-8H2,1-2H3,(H,16,17)(H,15,18,19)
InChIKeyMYRRUEBULSRZKU-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.33
Rot. Bonds6

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide (PubChem CID 50960658) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
PubChem CID50960658
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
SMILESCCc1nc(SCC(=O)N(C)Cc2n[nH]c3c2CCC3)n[nH]1
InChIInChI=1S/C14H20N6OS/c1-3-12-15-14(19-18-12)22-8-13(21)20(2)7-11-9-5-4-6-10(9)16-17-11/h3-8H2,1-2H3,(H,16,17)(H,15,18,19)
InChIKeyMYRRUEBULSRZKU-UHFFFAOYSA-N
XLogP1.33
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide (CID 50960658) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide is CCc1nc(SCC(=O)N(C)Cc2n[nH]c3c2CCC3)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
The InChIKey is MYRRUEBULSRZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-3-12-15-14(19-18-12)22-8-13(21)20(2)7-11-9-5-4-6-10(9)16-17-11/h3-8H2,1-2H3,(H,16,17)(H,15,18,19).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide has a molecular weight of 320.42 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide is sourced from PubChem (CID 50960658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).