2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide

C16H22BrN5OS — CID 1017365

IUPAC2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1cccc(Br)c1
InChIInChI=1S/C16H22BrN5OS/c1-11-20-21-15(24-10-14(23)19-16(2,3)4)22(11)18-9-12-6-5-7-13(17)8-12/h5-8,18H,9-10H2,1-4H3,(H,19,23)
InChIKeyOJNAFOMCXZKUDX-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.10
Rot. Bonds6

About 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide

2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (PubChem CID 1017365) has the molecular formula C16H22BrN5OS and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
PubChem CID1017365
Molecular FormulaC16H22BrN5OS
Molecular Weight412.36 g/mol
Exact Mass411.07
IUPAC Name2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCc1nnc(SCC(=O)NC(C)(C)C)n1NCc1cccc(Br)c1
InChIInChI=1S/C16H22BrN5OS/c1-11-20-21-15(24-10-14(23)19-16(2,3)4)22(11)18-9-12-6-5-7-13(17)8-12/h5-8,18H,9-10H2,1-4H3,(H,19,23)
InChIKeyOJNAFOMCXZKUDX-UHFFFAOYSA-N
XLogP3.10
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide with MolForge

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Related Compounds

2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 2492231
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 2108758
N-benzyl-2-[(5-isobutyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 974983
2-[[5-(3-Bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 660934
N-tert-butyl-2-[[4-[(4-chlorophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1017362
N-benzyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2109903
N-benzyl-2-[(5-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3533358
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2086545
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2096552
Cambridge id 5907523
CID 2208600
Cambridge id 5899503
CID 2875434
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 4823642

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The IUPAC name of 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (CID 1017365) is 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1cccc(Br)c1.
What is the InChIKey of 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The InChIKey is OJNAFOMCXZKUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN5OS/c1-11-20-21-15(24-10-14(23)19-16(2,3)4)22(11)18-9-12-6-5-7-13(17)8-12/h5-8,18H,9-10H2,1-4H3,(H,19,23).
What are the key properties of 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide has a molecular weight of 412.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-bromophenyl)methylamino]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 1017365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).