4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide

C27H25N5O2S — CID 46594011

IUPAC4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESCC(=O)Nc1cccc(-n2c(SCc3ccc(C(=O)Nc4ccccc4)cc3)nnc2C2CC2)c1
InChIInChI=1S/C27H25N5O2S/c1-18(33)28-23-8-5-9-24(16-23)32-25(20-14-15-20)30-31-27(32)35-17-19-10-12-21(13-11-19)26(34)29-22-6-3-2-4-7-22/h2-13,16,20H,14-15,17H2,1H3,(H,28,33)(H,29,34)
InChIKeyBHXXHIDTUCHYKO-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.65
Rot. Bonds8

About 4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide

4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (PubChem CID 46594011) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
PubChem CID46594011
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
SMILESCC(=O)Nc1cccc(-n2c(SCc3ccc(C(=O)Nc4ccccc4)cc3)nnc2C2CC2)c1
InChIInChI=1S/C27H25N5O2S/c1-18(33)28-23-8-5-9-24(16-23)32-25(20-14-15-20)30-31-27(32)35-17-19-10-12-21(13-11-19)26(34)29-22-6-3-2-4-7-22/h2-13,16,20H,14-15,17H2,1H3,(H,28,33)(H,29,34)
InChIKeyBHXXHIDTUCHYKO-UHFFFAOYSA-N
XLogP5.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 33367434
N-[3-[3-cyclopropyl-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 46593899
N-[3-[3-cyclopropyl-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33375180
4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 27208163
N-[3-[3-cyclopropyl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30863025
3-[[2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 30862925
N-[3-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 30862868
3-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)benzamide
CID 55874778
N-[3-[3-cyclopropyl-5-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]phenyl]acetamide
CID 33369260
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 33368816
N-[3-(3-cyclopropyl-5-propan-2-ylsulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 33377214
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 33372841

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The IUPAC name of 4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide (CID 46594011) is 4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is CC(=O)Nc1cccc(-n2c(SCc3ccc(C(=O)Nc4ccccc4)cc3)nnc2C2CC2)c1.
What is the InChIKey of 4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
The InChIKey is BHXXHIDTUCHYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-18(33)28-23-8-5-9-24(16-23)32-25(20-14-15-20)30-31-27(32)35-17-19-10-12-21(13-11-19)26(34)29-22-6-3-2-4-7-22/h2-13,16,20H,14-15,17H2,1H3,(H,28,33)(H,29,34).
What are the key properties of 4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide?
4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide has a molecular weight of 483.60 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide is sourced from PubChem (CID 46594011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).