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

C16H21N7OS — CID 1165986

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NC(C)(C)C
InChIInChI=1S/C16H21N7OS/c1-16(2,3)17-14(24)10-25-15-20-19-13(22(15)4)9-23-12-8-6-5-7-11(12)18-21-23/h5-8H,9-10H2,1-4H3,(H,17,24)
InChIKeyOIOKWOBVUJQUKJ-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.61
Rot. Bonds5

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

2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (PubChem CID 1165986) has the molecular formula C16H21N7OS and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
PubChem CID1165986
Molecular FormulaC16H21N7OS
Molecular Weight359.46 g/mol
Exact Mass359.15
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NC(C)(C)C
InChIInChI=1S/C16H21N7OS/c1-16(2,3)17-14(24)10-25-15-20-19-13(22(15)4)9-23-12-8-6-5-7-11(12)18-21-23/h5-8H,9-10H2,1-4H3,(H,17,24)
InChIKeyOIOKWOBVUJQUKJ-UHFFFAOYSA-N
XLogP1.61
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 1165998
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 1165927
N-[4-[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 653908
methyl 3-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23800677
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1165947
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 648945
N-tert-butyl-2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3159863
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(tert-butylcarbamoyl)acetamide
CID 7681946
2-[[5-(benzimidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1169099
2-(1-benzyltetrazol-5-yl)sulfanyl-N-tert-butylacetamide
CID 51258381
2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 648189
N-tert-butyl-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylacetamide
CID 3214185

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide (CID 1165986) is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
The InChIKey is OIOKWOBVUJQUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7OS/c1-16(2,3)17-14(24)10-25-15-20-19-13(22(15)4)9-23-12-8-6-5-7-11(12)18-21-23/h5-8H,9-10H2,1-4H3,(H,17,24).
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide?
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide has a molecular weight of 359.46 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 1165986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).