N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H23N5OS — CID 1071772

IUPACN,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1
InChIInChI=1S/C20H23N5OS/c1-4-24(5-2)18(26)14-27-20-23-22-19(16-10-12-21-13-11-16)25(20)17-8-6-15(3)7-9-17/h6-13H,4-5,14H2,1-3H3
InChIKeyPGBXYOVLRSXAMD-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.60
Rot. Bonds7

About N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1071772) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1071772
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1
InChIInChI=1S/C20H23N5OS/c1-4-24(5-2)18(26)14-27-20-23-22-19(16-10-12-21-13-11-16)25(20)17-8-6-15(3)7-9-17/h6-13H,4-5,14H2,1-3H3
InChIKeyPGBXYOVLRSXAMD-UHFFFAOYSA-N
XLogP3.60
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154337
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2044539
2-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42742460
N-ethyl-N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24559129
N-benzyl-N-ethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16516458
N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214558
N,N-diethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071807
N-ethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 2499971
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 55319477
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 1142967
N,N-bis(2-methoxyethyl)-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2408913

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1071772) is N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1.
What is the InChIKey of N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PGBXYOVLRSXAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-4-24(5-2)18(26)14-27-20-23-22-19(16-10-12-21-13-11-16)25(20)17-8-6-15(3)7-9-17/h6-13H,4-5,14H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 381.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1071772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).