2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C18H21N5OS — CID 2150016

IUPAC2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)c1
InChIInChI=1S/C18H21N5OS/c1-13-6-4-7-14(10-13)19-17(24)12-25-18-21-20-16(23(18)3)11-15-8-5-9-22(15)2/h4-10H,11-12H2,1-3H3,(H,19,24)
InChIKeyANZBXFVUZGDRAB-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.78
Rot. Bonds6

About 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 2150016) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID2150016
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)c1
InChIInChI=1S/C18H21N5OS/c1-13-6-4-7-14(10-13)19-17(24)12-25-18-21-20-16(23(18)3)11-15-8-5-9-22(15)2/h4-10H,11-12H2,1-3H3,(H,19,24)
InChIKeyANZBXFVUZGDRAB-UHFFFAOYSA-N
XLogP2.78
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2150058
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 20873875
2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2150012
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23406095
N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 6495434
N-benzyl-2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2150613
N-(3-chloro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20873823
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855724
2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 19716837
N-(4-methoxyphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 4203727
N-(2,3-dichlorophenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3969997

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 2150016) is 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2C)c1.
What is the InChIKey of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is ANZBXFVUZGDRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13-6-4-7-14(10-13)19-17(24)12-25-18-21-20-16(23(18)3)11-15-8-5-9-22(15)2/h4-10H,11-12H2,1-3H3,(H,19,24).
What are the key properties of 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 355.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 2150016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).