2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride

C16H22ClN5O2S — CID 120785169

IUPAC2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride
SMILESCl.Cn1cnnc1Sc1ccc(NC(=O)C(N)C2CCOCC2)cc1
InChIInChI=1S/C16H21N5O2S.ClH/c1-21-10-18-20-16(21)24-13-4-2-12(3-5-13)19-15(22)14(17)11-6-8-23-9-7-11;/h2-5,10-11,14H,6-9,17H2,1H3,(H,19,22);1H
InChIKeyIWQBLMJUSPZZOR-UHFFFAOYSA-N
MW383.91 g/mol
LogP2.08
Rot. Bonds5

About 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride

2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride (PubChem CID 120785169) has the molecular formula C16H22ClN5O2S and a molecular weight of 383.91 g/mol. Its IUPAC name is 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride
PubChem CID120785169
Molecular FormulaC16H22ClN5O2S
Molecular Weight383.91 g/mol
Exact Mass383.12
IUPAC Name2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride
SMILESCl.Cn1cnnc1Sc1ccc(NC(=O)C(N)C2CCOCC2)cc1
InChIInChI=1S/C16H21N5O2S.ClH/c1-21-10-18-20-16(21)24-13-4-2-12(3-5-13)19-15(22)14(17)11-6-8-23-9-7-11;/h2-5,10-11,14H,6-9,17H2,1H3,(H,19,22);1H
InChIKeyIWQBLMJUSPZZOR-UHFFFAOYSA-N
XLogP2.08
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride with MolForge

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Related Compounds

2-amino-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120785281
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CID 119698805
2-amino-2-(oxan-4-yl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 120785655
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]piperidine-3-carboxamide;hydrochloride
CID 119276218
2-amino-2-(oxan-4-yl)-N-[4-(triazol-1-yl)phenyl]acetamide
CID 120790998
2-amino-2-(oxan-4-yl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 120785656
2-amino-N-[4-(2-morpholin-4-ylethyl)phenyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120798857
4-[[2-amino-2-(oxan-4-yl)acetyl]amino]-N-propylbenzamide;hydrochloride
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2-(1-adamantyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 166191233
2-amino-N-[3-(4-chlorophenyl)sulfanylphenyl]-2-(oxan-4-yl)acetamide;hydrochloride
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N-[4-[[2-amino-2-(oxan-4-yl)acetyl]amino]phenyl]-3-methylbutanamide
CID 120785588
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-piperidin-4-yltriazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride (CID 120785169) is 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride is Cl.Cn1cnnc1Sc1ccc(NC(=O)C(N)C2CCOCC2)cc1.
What is the InChIKey of 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride?
The InChIKey is IWQBLMJUSPZZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S.ClH/c1-21-10-18-20-16(21)24-13-4-2-12(3-5-13)19-15(22)14(17)11-6-8-23-9-7-11;/h2-5,10-11,14H,6-9,17H2,1H3,(H,19,22);1H.
What are the key properties of 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride?
2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride has a molecular weight of 383.91 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-(oxan-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 120785169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).