N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C12H14N4O2S — CID 5299638

IUPACN-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2ncn[nH]2)cc1
InChIInChI=1S/C12H14N4O2S/c1-18-10-4-2-9(3-5-10)15-11(17)6-7-19-12-13-8-14-16-12/h2-5,8H,6-7H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyKWVHVDGNMJVGQL-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.93
Rot. Bonds6

About N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 5299638) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID5299638
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2ncn[nH]2)cc1
InChIInChI=1S/C12H14N4O2S/c1-18-10-4-2-9(3-5-10)15-11(17)6-7-19-12-13-8-14-16-12/h2-5,8H,6-7H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyKWVHVDGNMJVGQL-UHFFFAOYSA-N
XLogP1.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1-adamantyl)phenyl]-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 126739252
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
(2S)-N-(4-methoxyphenyl)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 41023427
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-iodophenyl)propanamide
CID 23889215
N-(4-methoxy-2-methylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9458130
4-[3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]propanoylamino]benzoic acid
CID 23804200
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17383488
N-(3-chloro-4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7976869
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
CID 133255364
N-[4-(diethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 974993
3-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 25049653

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 5299638) is N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is COc1ccc(NC(=O)CCSc2ncn[nH]2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is KWVHVDGNMJVGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-18-10-4-2-9(3-5-10)15-11(17)6-7-19-12-13-8-14-16-12/h2-5,8H,6-7H2,1H3,(H,15,17)(H,13,14,16).
What are the key properties of N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 278.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 5299638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).