2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride

C17H20ClN5OS2 — CID 163326041

IUPAC2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride
SMILESCCCCc1nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n[nH]1.Cl
InChIInChI=1S/C17H19N5OS2.ClH/c1-2-3-9-14-19-17(22-21-14)25-11-15(23)20-16-18-13(10-24-16)12-7-5-4-6-8-12;/h4-8,10H,2-3,9,11H2,1H3,(H,18,20,23)(H,19,21,22);1H
InChIKeyKVPWBAQNFKKSFZ-UHFFFAOYSA-N
MW409.97 g/mol
LogP4.42
Rot. Bonds8

About 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride

2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride (PubChem CID 163326041) has the molecular formula C17H20ClN5OS2 and a molecular weight of 409.97 g/mol. Its IUPAC name is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride
PubChem CID163326041
Molecular FormulaC17H20ClN5OS2
Molecular Weight409.97 g/mol
Exact Mass409.08
IUPAC Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride
SMILESCCCCc1nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n[nH]1.Cl
InChIInChI=1S/C17H19N5OS2.ClH/c1-2-3-9-14-19-17(22-21-14)25-11-15(23)20-16-18-13(10-24-16)12-7-5-4-6-8-12;/h4-8,10H,2-3,9,11H2,1H3,(H,18,20,23)(H,19,21,22);1H
InChIKeyKVPWBAQNFKKSFZ-UHFFFAOYSA-N
XLogP4.42
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.97
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(2,6-dimethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 21378891
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39020238
N-(1,3-diphenylpyrazol-5-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24591647
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3979126
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 55497388
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2927955
N-(4-phenyl-1,3-thiazol-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 1426864
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 8010205
(2R)-2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylpropanoic acid
CID 2341123
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3971135
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7028863
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
CID 122143857

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride?
The IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride (CID 163326041) is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride?
The canonical SMILES for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride is CCCCc1nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n[nH]1.Cl.
What is the InChIKey of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride?
The InChIKey is KVPWBAQNFKKSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS2.ClH/c1-2-3-9-14-19-17(22-21-14)25-11-15(23)20-16-18-13(10-24-16)12-7-5-4-6-8-12;/h4-8,10H,2-3,9,11H2,1H3,(H,18,20,23)(H,19,21,22);1H.
What are the key properties of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride?
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride has a molecular weight of 409.97 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 163326041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).