N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H23N5O2S — CID 1456344

IUPACN-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H23N5O2S/c1-4-14(2)22-18(26)13-28-20-24-23-19(17-7-5-6-12-21-17)25(20)15-8-10-16(27-3)11-9-15/h5-12,14H,4,13H2,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyGYNBSTSPORBLIF-AWEZNQCLSA-N
MW397.50 g/mol
LogP3.34
Rot. Bonds8

About N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1456344) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1456344
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(OC)cc1
InChIInChI=1S/C20H23N5O2S/c1-4-14(2)22-18(26)13-28-20-24-23-19(17-7-5-6-12-21-17)25(20)15-8-10-16(27-3)11-9-15/h5-12,14H,4,13H2,1-3H3,(H,22,26)/t14-/m0/s1
InChIKeyGYNBSTSPORBLIF-AWEZNQCLSA-N
XLogP3.34
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 1456347
2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1456142
N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631042
N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 5176411
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 1456235
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2524759
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4239145
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41124032
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 2528972
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 30735800
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
CID 42989494

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1456344) is N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](C)NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(OC)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GYNBSTSPORBLIF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-4-14(2)22-18(26)13-28-20-24-23-19(17-7-5-6-12-21-17)25(20)15-8-10-16(27-3)11-9-15/h5-12,14H,4,13H2,1-3H3,(H,22,26)/t14-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1456344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).