N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide

C20H27N5OS — CID 51319233

IUPACN-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc(N2CCCC2)n1C1CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H27N5OS/c1-2-17(18(26)21-14-15-8-4-3-5-9-15)27-20-23-22-19(24-12-6-7-13-24)25(20)16-10-11-16/h3-5,8-9,16-17H,2,6-7,10-14H2,1H3,(H,21,26)
InChIKeyFSRYBAQXAUROFD-UHFFFAOYSA-N
MW385.54 g/mol
LogP3.40
Rot. Bonds8

About N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide

N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide (PubChem CID 51319233) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
PubChem CID51319233
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC NameN-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide
SMILESCCC(Sc1nnc(N2CCCC2)n1C1CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C20H27N5OS/c1-2-17(18(26)21-14-15-8-4-3-5-9-15)27-20-23-22-19(24-12-6-7-13-24)25(20)16-10-11-16/h3-5,8-9,16-17H,2,6-7,10-14H2,1H3,(H,21,26)
InChIKeyFSRYBAQXAUROFD-UHFFFAOYSA-N
XLogP3.40
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide with MolForge

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Related Compounds

N-benzyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458357
N-benzyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55459813
N-benzyl-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586445
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201458
(2R)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201462
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N,2-diphenylacetamide
CID 16604123
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)butan-1-one
CID 56568615
3-benzhydrylsulfanyl-4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazole
CID 78834013
N-benzyl-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826226
(2S)-N-benzyl-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7665433
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 42887424
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 42161364

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The IUPAC name of N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide (CID 51319233) is N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide.
What is the SMILES notation for N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The canonical SMILES for N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide is CCC(Sc1nnc(N2CCCC2)n1C1CC1)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
The InChIKey is FSRYBAQXAUROFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-2-17(18(26)21-14-15-8-4-3-5-9-15)27-20-23-22-19(24-12-6-7-13-24)25(20)16-10-11-16/h3-5,8-9,16-17H,2,6-7,10-14H2,1H3,(H,21,26).
What are the key properties of N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide?
N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide has a molecular weight of 385.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]butanamide is sourced from PubChem (CID 51319233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).