N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H21ClFN5OS — CID 1017364

IUPACN-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl
InChIInChI=1S/C16H21ClFN5OS/c1-10-21-22-15(25-9-14(24)20-16(2,3)4)23(10)19-8-11-12(17)6-5-7-13(11)18/h5-7,19H,8-9H2,1-4H3,(H,20,24)
InChIKeyVZVNOKJPIFLWJQ-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.13
Rot. Bonds6

About N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1017364) has the molecular formula C16H21ClFN5OS and a molecular weight of 385.90 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1017364
Molecular FormulaC16H21ClFN5OS
Molecular Weight385.90 g/mol
Exact Mass385.11
IUPAC NameN-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl
InChIInChI=1S/C16H21ClFN5OS/c1-10-21-22-15(25-9-14(24)20-16(2,3)4)23(10)19-8-11-12(17)6-5-7-13(11)18/h5-7,19H,8-9H2,1-4H3,(H,20,24)
InChIKeyVZVNOKJPIFLWJQ-UHFFFAOYSA-N
XLogP3.13
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1017364) is N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl.
What is the InChIKey of N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is VZVNOKJPIFLWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN5OS/c1-10-21-22-15(25-9-14(24)20-16(2,3)4)23(10)19-8-11-12(17)6-5-7-13(11)18/h5-7,19H,8-9H2,1-4H3,(H,20,24).
What are the key properties of N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 385.90 g/mol, XLogP of 3.13, 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-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1017364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).