2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

C27H24N4O2S — CID 3167116

IUPAC2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCC(Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H24N4O2S/c1-18(26(32)28-24-13-7-11-20-9-5-6-12-23(20)24)34-27-30-29-25(31(27)2)17-33-22-15-14-19-8-3-4-10-21(19)16-22/h3-16,18H,17H2,1-2H3,(H,28,32)
InChIKeyFBABQQRQFHLTLK-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.82
Rot. Bonds7

About 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 3167116) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
PubChem CID3167116
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCC(Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C27H24N4O2S/c1-18(26(32)28-24-13-7-11-20-9-5-6-12-23(20)24)34-27-30-29-25(31(27)2)17-33-22-15-14-19-8-3-4-10-21(19)16-22/h3-16,18H,17H2,1-2H3,(H,28,32)
InChIKeyFBABQQRQFHLTLK-UHFFFAOYSA-N
XLogP5.82
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41190026
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 112785219
(2S)-2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1206585
(2S)-N-(2,5-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41117063
(2S)-2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 1207101
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 46672192
(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 9308715
(2R)-N-naphthalen-1-yl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40652783
(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 3143172
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 42902503
2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 3138235

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 3167116) is 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is CC(Sc1nnc(COc2ccc3ccccc3c2)n1C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The InChIKey is FBABQQRQFHLTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c1-18(26(32)28-24-13-7-11-20-9-5-6-12-23(20)24)34-27-30-29-25(31(27)2)17-33-22-15-14-19-8-3-4-10-21(19)16-22/h3-16,18H,17H2,1-2H3,(H,28,32).
What are the key properties of 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 468.58 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 3167116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).