(2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide

C21H33N5OS — CID 2665346

IUPAC(2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCCCCn1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nnc1[C@@H](CC)N(C)C
InChIInChI=1S/C21H33N5OS/c1-7-9-14-26-19(18(8-2)25(5)6)23-24-21(26)28-16(4)20(27)22-17-12-10-15(3)11-13-17/h10-13,16,18H,7-9,14H2,1-6H3,(H,22,27)/t16-,18-/m1/s1
InChIKeyRMUSQDBYIXWFED-SJLPKXTDSA-N
MW403.60 g/mol
LogP4.52
Rot. Bonds10

About (2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide

(2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 2665346) has the molecular formula C21H33N5OS and a molecular weight of 403.60 g/mol. Its IUPAC name is (2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID2665346
Molecular FormulaC21H33N5OS
Molecular Weight403.60 g/mol
Exact Mass403.24
IUPAC Name(2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCCCCn1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nnc1[C@@H](CC)N(C)C
InChIInChI=1S/C21H33N5OS/c1-7-9-14-26-19(18(8-2)25(5)6)23-24-21(26)28-16(4)20(27)22-17-12-10-15(3)11-13-17/h10-13,16,18H,7-9,14H2,1-6H3,(H,22,27)/t16-,18-/m1/s1
InChIKeyRMUSQDBYIXWFED-SJLPKXTDSA-N
XLogP4.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112776573
(2S)-2-[[4-butyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7252858
(2S)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 2669266
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 1151556
1-[4-butyl-5-[1-(2,6-difluorophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
CID 112842170
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2513738
(2R)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 7743263
(2S)-2-[[4-ethyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7651552
2-[[4-benzyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 16512207
2-[[5-(3-chloro-4-methylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 21371425
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 78465986
N,N-dibenzyl-2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4574237

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide (CID 2665346) is (2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is CCCCn1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nnc1[C@@H](CC)N(C)C.
What is the InChIKey of (2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is RMUSQDBYIXWFED-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H33N5OS/c1-7-9-14-26-19(18(8-2)25(5)6)23-24-21(26)28-16(4)20(27)22-17-12-10-15(3)11-13-17/h10-13,16,18H,7-9,14H2,1-6H3,(H,22,27)/t16-,18-/m1/s1.
What are the key properties of (2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
(2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 403.60 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-butyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 2665346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).