2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide

C14H17ClN6O4S2 — CID 3474412

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n[nH]1
InChIInChI=1S/C14H17ClN6O4S2/c15-10-2-1-9(17-12(22)8-26-14-18-13(16)19-20-14)7-11(10)27(23,24)21-3-5-25-6-4-21/h1-2,7H,3-6,8H2,(H,17,22)(H3,16,18,19,20)
InChIKeyQJICGTQLIONDBY-UHFFFAOYSA-N
MW432.92 g/mol
LogP0.79
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 3474412) has the molecular formula C14H17ClN6O4S2 and a molecular weight of 432.92 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID3474412
Molecular FormulaC14H17ClN6O4S2
Molecular Weight432.92 g/mol
Exact Mass432.04
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESNc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n[nH]1
InChIInChI=1S/C14H17ClN6O4S2/c15-10-2-1-9(17-12(22)8-26-14-18-13(16)19-20-14)7-11(10)27(23,24)21-3-5-25-6-4-21/h1-2,7H,3-6,8H2,(H,17,22)(H3,16,18,19,20)
InChIKeyQJICGTQLIONDBY-UHFFFAOYSA-N
XLogP0.79
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide (CID 3474412) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide is Nc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is QJICGTQLIONDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O4S2/c15-10-2-1-9(17-12(22)8-26-14-18-13(16)19-20-14)7-11(10)27(23,24)21-3-5-25-6-4-21/h1-2,7H,3-6,8H2,(H,17,22)(H3,16,18,19,20).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 432.92 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3474412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).