(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C17H25N5OS — CID 94811345

IUPAC(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC[C@H](Sc1nnc(-c2ccc(N(CC)CC)cc2)n1C)C(N)=O
InChIInChI=1S/C17H25N5OS/c1-5-14(15(18)23)24-17-20-19-16(21(17)4)12-8-10-13(11-9-12)22(6-2)7-3/h8-11,14H,5-7H2,1-4H3,(H2,18,23)/t14-/m0/s1
InChIKeyCAFAXJMOFHHWHU-AWEZNQCLSA-N
MW347.49 g/mol
LogP2.68
Rot. Bonds8

About (2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 94811345) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is (2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID94811345
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCC[C@H](Sc1nnc(-c2ccc(N(CC)CC)cc2)n1C)C(N)=O
InChIInChI=1S/C17H25N5OS/c1-5-14(15(18)23)24-17-20-19-16(21(17)4)12-8-10-13(11-9-12)22(6-2)7-3/h8-11,14H,5-7H2,1-4H3,(H2,18,23)/t14-/m0/s1
InChIKeyCAFAXJMOFHHWHU-AWEZNQCLSA-N
XLogP2.68
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
CID 4798109
(2R)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-fluorophenyl)acetamide
CID 41468990
N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46619156
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 30309426
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 75853925
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363
1-(3-bromothiophen-2-yl)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55753339
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylbutan-1-one
CID 102557707
(2S)-2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)butanamide
CID 1310675
2-[[5-(4-acetamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)butanamide
CID 2941975
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 19641780
N-[4-[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 30309473

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of (2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 94811345) is (2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for (2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for (2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is CC[C@H](Sc1nnc(-c2ccc(N(CC)CC)cc2)n1C)C(N)=O.
What is the InChIKey of (2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is CAFAXJMOFHHWHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-5-14(15(18)23)24-17-20-19-16(21(17)4)12-8-10-13(11-9-12)22(6-2)7-3/h8-11,14H,5-7H2,1-4H3,(H2,18,23)/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 347.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 94811345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).