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

C17H26N6OS — CID 72869438

IUPAC1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCCn1ccnc1C1CCN(C(=O)CSc2nncn2C)CC1
InChIInChI=1S/C17H26N6OS/c1-3-4-8-23-11-7-18-16(23)14-5-9-22(10-6-14)15(24)12-25-17-20-19-13-21(17)2/h7,11,13-14H,3-6,8-10,12H2,1-2H3
InChIKeyVHWAKIGPTAWZDR-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.31
Rot. Bonds7

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

1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 72869438) has the molecular formula C17H26N6OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID72869438
Molecular FormulaC17H26N6OS
Molecular Weight362.50 g/mol
Exact Mass362.19
IUPAC Name1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCCCn1ccnc1C1CCN(C(=O)CSc2nncn2C)CC1
InChIInChI=1S/C17H26N6OS/c1-3-4-8-23-11-7-18-16(23)14-5-9-22(10-6-14)15(24)12-25-17-20-19-13-21(17)2/h7,11,13-14H,3-6,8-10,12H2,1-2H3
InChIKeyVHWAKIGPTAWZDR-UHFFFAOYSA-N
XLogP2.31
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 72869438) is 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCCCn1ccnc1C1CCN(C(=O)CSc2nncn2C)CC1.
What is the InChIKey of 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is VHWAKIGPTAWZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS/c1-3-4-8-23-11-7-18-16(23)14-5-9-22(10-6-14)15(24)12-25-17-20-19-13-21(17)2/h7,11,13-14H,3-6,8-10,12H2,1-2H3.
What are the key properties of 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 362.50 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 72869438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).