2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide

C16H27N5OS — CID 91766881

IUPAC2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)CSCC3CC3)C2)n1C
InChIInChI=1S/C16H27N5OS/c1-20(2)8-14-18-19-16(21(14)3)12-6-13(7-12)17-15(22)10-23-9-11-4-5-11/h11-13H,4-10H2,1-3H3,(H,17,22)
InChIKeyBUNYZECBVQBSML-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.38
Rot. Bonds8

About 2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide

2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide (PubChem CID 91766881) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
PubChem CID91766881
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCN(C)Cc1nnc(C2CC(NC(=O)CSCC3CC3)C2)n1C
InChIInChI=1S/C16H27N5OS/c1-20(2)8-14-18-19-16(21(14)3)12-6-13(7-12)17-15(22)10-23-9-11-4-5-11/h11-13H,4-10H2,1-3H3,(H,17,22)
InChIKeyBUNYZECBVQBSML-UHFFFAOYSA-N
XLogP1.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide (CID 91766881) is 2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide is CN(C)Cc1nnc(C2CC(NC(=O)CSCC3CC3)C2)n1C.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The InChIKey is BUNYZECBVQBSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-20(2)8-14-18-19-16(21(14)3)12-6-13(7-12)17-15(22)10-23-9-11-4-5-11/h11-13H,4-10H2,1-3H3,(H,17,22).
What are the key properties of 2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide has a molecular weight of 337.49 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]acetamide is sourced from PubChem (CID 91766881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).