N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

C23H28N4O2S — CID 42734340

IUPACN-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(C)NC(=O)CCCSc1nnc(-c2ccccc2)n1-c1ccccc1OC
InChIInChI=1S/C23H28N4O2S/c1-4-17(2)24-21(28)15-10-16-30-23-26-25-22(18-11-6-5-7-12-18)27(23)19-13-8-9-14-20(19)29-3/h5-9,11-14,17H,4,10,15-16H2,1-3H3,(H,24,28)
InChIKeyNFPDUDLUBPITJH-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.73
Rot. Bonds10

About N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 42734340) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID42734340
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(C)NC(=O)CCCSc1nnc(-c2ccccc2)n1-c1ccccc1OC
InChIInChI=1S/C23H28N4O2S/c1-4-17(2)24-21(28)15-10-16-30-23-26-25-22(18-11-6-5-7-12-18)27(23)19-13-8-9-14-20(19)29-3/h5-9,11-14,17H,4,10,15-16H2,1-3H3,(H,24,28)
InChIKeyNFPDUDLUBPITJH-UHFFFAOYSA-N
XLogP4.73
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42730645
N-butan-2-yl-5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 5176411
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 42734330
4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)butanamide
CID 42734352
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42734355
N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
N-[(2R)-butan-2-yl]-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41100983
N-(furan-2-ylmethyl)-3-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11719024
N-butan-2-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 4317381
2-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 21156785
N-[(2R)-butan-2-yl]-4-[[4-(2-methoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 93301377
4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)butanamide
CID 4273334

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 42734340) is N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCC(C)NC(=O)CCCSc1nnc(-c2ccccc2)n1-c1ccccc1OC.
What is the InChIKey of N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is NFPDUDLUBPITJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-17(2)24-21(28)15-10-16-30-23-26-25-22(18-11-6-5-7-12-18)27(23)19-13-8-9-14-20(19)29-3/h5-9,11-14,17H,4,10,15-16H2,1-3H3,(H,24,28).
What are the key properties of N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 424.57 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[[4-(2-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 42734340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).