N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H22FN5OS — CID 19644611

IUPACN-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(F)cc1
InChIInChI=1S/C16H22FN5OS/c1-11-20-21-15(24-10-14(23)19-16(2,3)4)22(11)18-9-12-5-7-13(17)8-6-12/h5-8,18H,9-10H2,1-4H3,(H,19,23)
InChIKeyXGEWKDFBSHGNPD-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.48
Rot. Bonds6

About N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19644611) has the molecular formula C16H22FN5OS and a molecular weight of 351.45 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19644611
Molecular FormulaC16H22FN5OS
Molecular Weight351.45 g/mol
Exact Mass351.15
IUPAC NameN-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(F)cc1
InChIInChI=1S/C16H22FN5OS/c1-11-20-21-15(24-10-14(23)19-16(2,3)4)22(11)18-9-12-5-7-13(17)8-6-12/h5-8,18H,9-10H2,1-4H3,(H,19,23)
InChIKeyXGEWKDFBSHGNPD-UHFFFAOYSA-N
XLogP2.48
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[[3-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]acetamide
CID 19644623
2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 19644653
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95920277
N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19644635
N-tert-butyl-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2585981
N-tert-butyl-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 28579550
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53082289
2-[4-[[[3-(2-amino-2-oxoethyl)sulfanyl-5-methyl-1,2,4-triazol-4-yl]amino]methyl]-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide
CID 19644661
N-tert-butyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8906303
N-benzyl-3-[(2-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 851521
2-[[4-amino-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2645147
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenyl)propan-2-one
CID 63407454

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19644611) is N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XGEWKDFBSHGNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5OS/c1-11-20-21-15(24-10-14(23)19-16(2,3)4)22(11)18-9-12-5-7-13(17)8-6-12/h5-8,18H,9-10H2,1-4H3,(H,19,23).
What are the key properties of N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-[(4-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 351.45 g/mol, XLogP of 2.48, 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-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19644611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).