N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C11H13ClN4OS2 — CID 9290072

IUPACN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)CSc1ncn[nH]1
InChIInChI=1S/C11H13ClN4OS2/c1-2-16(5-8-3-4-9(12)19-8)10(17)6-18-11-13-7-14-15-11/h3-4,7H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyWJKXVRQIXVSMFV-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.66
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 9290072) has the molecular formula C11H13ClN4OS2 and a molecular weight of 316.84 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID9290072
Molecular FormulaC11H13ClN4OS2
Molecular Weight316.84 g/mol
Exact Mass316.02
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESCCN(Cc1ccc(Cl)s1)C(=O)CSc1ncn[nH]1
InChIInChI=1S/C11H13ClN4OS2/c1-2-16(5-8-3-4-9(12)19-8)10(17)6-18-11-13-7-14-15-11/h3-4,7H,2,5-6H2,1H3,(H,13,14,15)
InChIKeyWJKXVRQIXVSMFV-UHFFFAOYSA-N
XLogP2.66
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 9290099
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 9006299
N-[(5-chlorothiophen-2-yl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylacetamide
CID 55361145
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 8581512
N-[(5-chlorothiophen-2-yl)methyl]-2-ethoxy-N-ethylacetamide
CID 60721620
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 9073543
2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylacetamide
CID 8562149
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577236
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[4-(methylamino)quinazolin-2-yl]sulfanylacetamide
CID 17426578
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3-(ethylamino)butanamide
CID 62838497
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(propan-2-ylamino)acetamide
CID 60683294
N-[(5-chlorothiophen-2-yl)methyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-ethylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 9290072) is N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is CCN(Cc1ccc(Cl)s1)C(=O)CSc1ncn[nH]1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is WJKXVRQIXVSMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4OS2/c1-2-16(5-8-3-4-9(12)19-8)10(17)6-18-11-13-7-14-15-11/h3-4,7H,2,5-6H2,1H3,(H,13,14,15).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 316.84 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 9290072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).