N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide

C16H19N5O3S — CID 3244820

IUPACN-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide
SMILESC#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C16H19N5O3S/c1-5-16(3,6-2)17-14(22)11-21-19-15(18-20-21)12-7-9-13(10-8-12)25(4,23)24/h1,7-10H,6,11H2,2-4H3,(H,17,22)
InChIKeyHOWCHWJZXLWGHX-UHFFFAOYSA-N
MW361.43 g/mol
LogP0.66
Rot. Bonds6

About N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide

N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide (PubChem CID 3244820) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide
PubChem CID3244820
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC NameN-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide
SMILESC#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C16H19N5O3S/c1-5-16(3,6-2)17-14(22)11-21-19-15(18-20-21)12-7-9-13(10-8-12)25(4,23)24/h1,7-10H,6,11H2,2-4H3,(H,17,22)
InChIKeyHOWCHWJZXLWGHX-UHFFFAOYSA-N
XLogP0.66
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide (CID 3244820) is N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide is C#CC(C)(CC)NC(=O)Cn1nnc(-c2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide?
The InChIKey is HOWCHWJZXLWGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-5-16(3,6-2)17-14(22)11-21-19-15(18-20-21)12-7-9-13(10-8-12)25(4,23)24/h1,7-10H,6,11H2,2-4H3,(H,17,22).
What are the key properties of N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide?
N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide has a molecular weight of 361.43 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpent-1-yn-3-yl)-2-[5-(4-methylsulfonylphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 3244820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).