2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone

C16H25N7OS — CID 72919702

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCCCCn1ccnc1C1CCCN(C(=O)CSc2n[nH]c(N)n2)C1
InChIInChI=1S/C16H25N7OS/c1-2-3-7-22-9-6-18-14(22)12-5-4-8-23(10-12)13(24)11-25-16-19-15(17)20-21-16/h6,9,12H,2-5,7-8,10-11H2,1H3,(H3,17,19,20,21)
InChIKeyHYJUHDYWWFBNAQ-UHFFFAOYSA-N
MW363.49 g/mol
LogP1.88
Rot. Bonds7

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 72919702) has the molecular formula C16H25N7OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone
PubChem CID72919702
Molecular FormulaC16H25N7OS
Molecular Weight363.49 g/mol
Exact Mass363.18
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone
SMILESCCCCn1ccnc1C1CCCN(C(=O)CSc2n[nH]c(N)n2)C1
InChIInChI=1S/C16H25N7OS/c1-2-3-7-22-9-6-18-14(22)12-5-4-8-23(10-12)13(24)11-25-16-19-15(17)20-21-16/h6,9,12H,2-5,7-8,10-11H2,1H3,(H3,17,19,20,21)
InChIKeyHYJUHDYWWFBNAQ-UHFFFAOYSA-N
XLogP1.88
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone (CID 72919702) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone is CCCCn1ccnc1C1CCCN(C(=O)CSc2n[nH]c(N)n2)C1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is HYJUHDYWWFBNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7OS/c1-2-3-7-22-9-6-18-14(22)12-5-4-8-23(10-12)13(24)11-25-16-19-15(17)20-21-16/h6,9,12H,2-5,7-8,10-11H2,1H3,(H3,17,19,20,21).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 363.49 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 72919702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).