[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone

C17H20N6OS — CID 72899476

IUPAC[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C17H20N6OS/c1-21-15(10-22-7-5-18-12-22)19-20-16(21)13-3-2-6-23(9-13)17(24)14-4-8-25-11-14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3
InChIKeyIWZDKGAQQMMTFO-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.14
Rot. Bonds4

About [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone

[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 72899476) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID72899476
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESCn1c(Cn2ccnc2)nnc1C1CCCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C17H20N6OS/c1-21-15(10-22-7-5-18-12-22)19-20-16(21)13-3-2-6-23(9-13)17(24)14-4-8-25-11-14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3
InChIKeyIWZDKGAQQMMTFO-UHFFFAOYSA-N
XLogP2.14
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone (CID 72899476) is [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone is Cn1c(Cn2ccnc2)nnc1C1CCCN(C(=O)c2ccsc2)C1.
What is the InChIKey of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is IWZDKGAQQMMTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-21-15(10-22-7-5-18-12-22)19-20-16(21)13-3-2-6-23(9-13)17(24)14-4-8-25-11-14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3.
What are the key properties of [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 356.46 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 72899476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).