2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

C14H19N5O2S — CID 715571

IUPAC2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2N)cc1
InChIInChI=1S/C14H19N5O2S/c1-9(2)13-17-18-14(19(13)15)22-8-12(20)16-10-4-6-11(21-3)7-5-10/h4-7,9H,8,15H2,1-3H3,(H,16,20)
InChIKeyMIYQWWYQDPKYID-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.85
Rot. Bonds6

About 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 715571) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID715571
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2N)cc1
InChIInChI=1S/C14H19N5O2S/c1-9(2)13-17-18-14(19(13)15)22-8-12(20)16-10-4-6-11(21-3)7-5-10/h4-7,9H,8,15H2,1-3H3,(H,16,20)
InChIKeyMIYQWWYQDPKYID-UHFFFAOYSA-N
XLogP1.85
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 715571) is 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(C(C)C)n2N)cc1.
What is the InChIKey of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is MIYQWWYQDPKYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-9(2)13-17-18-14(19(13)15)22-8-12(20)16-10-4-6-11(21-3)7-5-10/h4-7,9H,8,15H2,1-3H3,(H,16,20).
What are the key properties of 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 321.41 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 715571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).