2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide

C18H29N5O3S — CID 42988604

IUPAC2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide
SMILESCCCCn1c(SCC(=O)NCC(c2ccco2)N(CC)CC)n[nH]c1=O
InChIInChI=1S/C18H29N5O3S/c1-4-7-10-23-17(25)20-21-18(23)27-13-16(24)19-12-14(22(5-2)6-3)15-9-8-11-26-15/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,19,24)(H,20,25)
InChIKeyHWSUSDPPKLXZLF-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.26
Rot. Bonds12

About 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide

2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide (PubChem CID 42988604) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide
PubChem CID42988604
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC Name2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide
SMILESCCCCn1c(SCC(=O)NCC(c2ccco2)N(CC)CC)n[nH]c1=O
InChIInChI=1S/C18H29N5O3S/c1-4-7-10-23-17(25)20-21-18(23)27-13-16(24)19-12-14(22(5-2)6-3)15-9-8-11-26-15/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,19,24)(H,20,25)
InChIKeyHWSUSDPPKLXZLF-UHFFFAOYSA-N
XLogP2.26
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide?
The IUPAC name of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide (CID 42988604) is 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide is CCCCn1c(SCC(=O)NCC(c2ccco2)N(CC)CC)n[nH]c1=O.
What is the InChIKey of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide?
The InChIKey is HWSUSDPPKLXZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-4-7-10-23-17(25)20-21-18(23)27-13-16(24)19-12-14(22(5-2)6-3)15-9-8-11-26-15/h8-9,11,14H,4-7,10,12-13H2,1-3H3,(H,19,24)(H,20,25).
What are the key properties of 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide?
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]acetamide is sourced from PubChem (CID 42988604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).