2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide

C12H15ClN6OS — CID 65294412

IUPAC2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2cccnc2Cl)n1CCN
InChIInChI=1S/C12H15ClN6OS/c1-8-17-18-12(19(8)6-4-14)21-7-10(20)16-9-3-2-5-15-11(9)13/h2-3,5H,4,6-7,14H2,1H3,(H,16,20)
InChIKeyAKRCYIIUNHATNE-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.32
Rot. Bonds6

About 2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide

2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 65294412) has the molecular formula C12H15ClN6OS and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
PubChem CID65294412
Molecular FormulaC12H15ClN6OS
Molecular Weight326.81 g/mol
Exact Mass326.07
IUPAC Name2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
SMILESCc1nnc(SCC(=O)Nc2cccnc2Cl)n1CCN
InChIInChI=1S/C12H15ClN6OS/c1-8-17-18-12(19(8)6-4-14)21-7-10(20)16-9-3-2-5-15-11(9)13/h2-3,5H,4,6-7,14H2,1H3,(H,16,20)
InChIKeyAKRCYIIUNHATNE-UHFFFAOYSA-N
XLogP1.32
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 2530193
N-(2-chloro-3-pyridinyl)-2-[[5-(furan-2-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724438
N-(2-chloro-3-pyridinyl)-2-[(5-cyclopropyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17371605
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17262883
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3894408
N-(2-chloro-3-pyridinyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18276902
N-(2-chloro-3-pyridinyl)-2-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19641943
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 7815447
N-(2-chloro-3-pyridinyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7940299
2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide
CID 19732704
N-(2-chloro-3-pyridinyl)-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731057
N-(2-chloro-3-pyridinyl)-2-[[4-methyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17306722

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
The IUPAC name of 2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide (CID 65294412) is 2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
The canonical SMILES for 2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is Cc1nnc(SCC(=O)Nc2cccnc2Cl)n1CCN.
What is the InChIKey of 2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
The InChIKey is AKRCYIIUNHATNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6OS/c1-8-17-18-12(19(8)6-4-14)21-7-10(20)16-9-3-2-5-15-11(9)13/h2-3,5H,4,6-7,14H2,1H3,(H,16,20).
What are the key properties of 2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide?
2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 326.81 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 65294412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).