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

C23H28ClN5O2S — CID 19644635

IUPACN-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C23H28ClN5O2S/c1-16-27-28-22(32-15-21(30)26-23(2,3)4)29(16)25-13-18-12-19(24)10-11-20(18)31-14-17-8-6-5-7-9-17/h5-12,25H,13-15H2,1-4H3,(H,26,30)
InChIKeyYLAURWZNOVLVQE-UHFFFAOYSA-N
MW474.03 g/mol
LogP4.57
Rot. Bonds9

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

N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19644635) has the molecular formula C23H28ClN5O2S and a molecular weight of 474.03 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19644635
Molecular FormulaC23H28ClN5O2S
Molecular Weight474.03 g/mol
Exact Mass473.17
IUPAC NameN-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C23H28ClN5O2S/c1-16-27-28-22(32-15-21(30)26-23(2,3)4)29(16)25-13-18-12-19(24)10-11-20(18)31-14-17-8-6-5-7-9-17/h5-12,25H,13-15H2,1-4H3,(H,26,30)
InChIKeyYLAURWZNOVLVQE-UHFFFAOYSA-N
XLogP4.57
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19644635) is N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YLAURWZNOVLVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2S/c1-16-27-28-22(32-15-21(30)26-23(2,3)4)29(16)25-13-18-12-19(24)10-11-20(18)31-14-17-8-6-5-7-9-17/h5-12,25H,13-15H2,1-4H3,(H,26,30).
What are the key properties of N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 474.03 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-[(5-chloro-2-phenylmethoxyphenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19644635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).