N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H22N4O2S — CID 972932

IUPACN-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccco1
InChIInChI=1S/C16H22N4O2S/c1-20-15(13-9-6-10-22-13)18-19-16(20)23-11-14(21)17-12-7-4-2-3-5-8-12/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,17,21)
InChIKeyBQPJDQRAMIBTQP-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.01
Rot. Bonds5

About N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 972932) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID972932
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC NameN-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccco1
InChIInChI=1S/C16H22N4O2S/c1-20-15(13-9-6-10-22-13)18-19-16(20)23-11-14(21)17-12-7-4-2-3-5-8-12/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,17,21)
InChIKeyBQPJDQRAMIBTQP-UHFFFAOYSA-N
XLogP3.01
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 972932) is N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NC2CCCCCC2)nnc1-c1ccco1.
What is the InChIKey of N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BQPJDQRAMIBTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-20-15(13-9-6-10-22-13)18-19-16(20)23-11-14(21)17-12-7-4-2-3-5-8-12/h6,9-10,12H,2-5,7-8,11H2,1H3,(H,17,21).
What are the key properties of N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 334.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 972932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).