2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide

C25H29N5O4S — CID 3186726

IUPAC2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1)Nc1ccccc1N1CCOCC1
InChIInChI=1S/C25H29N5O4S/c31-19-9-7-18(8-10-19)24-27-28-25(30(24)16-20-4-3-13-34-20)35-17-23(32)26-21-5-1-2-6-22(21)29-11-14-33-15-12-29/h1-2,5-10,20,31H,3-4,11-17H2,(H,26,32)
InChIKeyJCILXWDXJVXCOZ-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.40
Rot. Bonds8

About 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide

2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide (PubChem CID 3186726) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
PubChem CID3186726
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1)Nc1ccccc1N1CCOCC1
InChIInChI=1S/C25H29N5O4S/c31-19-9-7-18(8-10-19)24-27-28-25(30(24)16-20-4-3-13-34-20)35-17-23(32)26-21-5-1-2-6-22(21)29-11-14-33-15-12-29/h1-2,5-10,20,31H,3-4,11-17H2,(H,26,32)
InChIKeyJCILXWDXJVXCOZ-UHFFFAOYSA-N
XLogP3.40
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-chlorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162724
N-(2-chlorophenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1162723
N-[5-[[2-[[5-(4-hydroxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2-methylphenyl]propanamide
CID 1172337
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 3173669
N-[4-(dimethylamino)phenyl]-2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5092162
2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3532815
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24573498
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 166199276
N-(2-methoxyphenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1156660
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3173671
N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3142452
N-naphthalen-1-yl-2-[[5-(4-nitrophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1134929

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide (CID 3186726) is 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide is O=C(CSc1nnc(-c2ccc(O)cc2)n1CC1CCCO1)Nc1ccccc1N1CCOCC1.
What is the InChIKey of 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
The InChIKey is JCILXWDXJVXCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c31-19-9-7-18(8-10-19)24-27-28-25(30(24)16-20-4-3-13-34-20)35-17-23(32)26-21-5-1-2-6-22(21)29-11-14-33-15-12-29/h1-2,5-10,20,31H,3-4,11-17H2,(H,26,32).
What are the key properties of 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide?
2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide has a molecular weight of 495.61 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 3186726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).