N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H23N5OS — CID 645178

IUPACN-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H23N5OS/c1-12-5-7-13(8-6-12)9-18-21-11-17-20-15(21)23-10-14(22)19-16(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H,19,22)
InChIKeyOTBQCMBSAUADIS-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.34
Rot. Bonds6

About N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 645178) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID645178
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC NameN-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H23N5OS/c1-12-5-7-13(8-6-12)9-18-21-11-17-20-15(21)23-10-14(22)19-16(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H,19,22)
InChIKeyOTBQCMBSAUADIS-UHFFFAOYSA-N
XLogP2.34
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2363010
N-benzyl-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2365086
N-[(4-methylphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410322
N-benzyl-N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2410369
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4688103
N-benzyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17395720
2-{[4-(benzylamino)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(tert-butyl)acetamide
CID 653197
N-benzyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 767927
3-[(4-fluorobenzyl)sulfanyl]-N-(4-methylbenzyl)-4H-1,2,4-triazol-4-amine
CID 834052
2-(4-methyl(1,2,4-triazol-3-ylthio))-N-benzylacetamide
CID 855554
N-tert-butyl-2-[[4-(naphthalen-1-ylmethylamino)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1017372
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2362783

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 645178) is N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OTBQCMBSAUADIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-12-5-7-13(8-6-12)9-18-21-11-17-20-15(21)23-10-14(22)19-16(2,3)4/h5-8,11,18H,9-10H2,1-4H3,(H,19,22).
What are the key properties of N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 333.46 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-[(4-methylphenyl)methylamino]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 645178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).