N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

C22H25N5O3S — CID 2212720

IUPACN-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C22H25N5O3S/c1-15-8-10-16(11-9-15)21(29)23-13-12-19-25-26-22(27(19)2)31-14-20(28)24-17-6-4-5-7-18(17)30-3/h4-11H,12-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyWLROTPMYPRGEGV-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.84
Rot. Bonds9

About N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 2212720) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
PubChem CID2212720
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCOc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C22H25N5O3S/c1-15-8-10-16(11-9-15)21(29)23-13-12-19-25-26-22(27(19)2)31-14-20(28)24-17-6-4-5-7-18(17)30-3/h4-11H,12-14H2,1-3H3,(H,23,29)(H,24,28)
InChIKeyWLROTPMYPRGEGV-UHFFFAOYSA-N
XLogP2.84
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 2212720) is N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is COc1ccccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(C)cc2)n1C.
What is the InChIKey of N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is WLROTPMYPRGEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15-8-10-16(11-9-15)21(29)23-13-12-19-25-26-22(27(19)2)31-14-20(28)24-17-6-4-5-7-18(17)30-3/h4-11H,12-14H2,1-3H3,(H,23,29)(H,24,28).
What are the key properties of N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 439.54 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 2212720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).