N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

C18H16ClN5O4S — CID 55606306

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClN5O4S/c1-28-17-5-2-12(6-16(17)24(26)27)8-29-9-18(25)22-14-7-13(19)3-4-15(14)23-11-20-10-21-23/h2-7,10-11H,8-9H2,1H3,(H,22,25)
InChIKeyUCUKMCOREILUKS-UHFFFAOYSA-N
MW433.88 g/mol
LogP3.71
Rot. Bonds8

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 55606306) has the molecular formula C18H16ClN5O4S and a molecular weight of 433.88 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
PubChem CID55606306
Molecular FormulaC18H16ClN5O4S
Molecular Weight433.88 g/mol
Exact Mass433.06
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClN5O4S/c1-28-17-5-2-12(6-16(17)24(26)27)8-29-9-18(25)22-14-7-13(19)3-4-15(14)23-11-20-10-21-23/h2-7,10-11H,8-9H2,1H3,(H,22,25)
InChIKeyUCUKMCOREILUKS-UHFFFAOYSA-N
XLogP3.71
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.88
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 18200362
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46686369
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55972443
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
CID 55607639
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 35041428
2-[3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230509
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761278
N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668568
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
CID 46801652
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 24980594

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide (CID 55606306) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is COc1ccc(CSCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is UCUKMCOREILUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4S/c1-28-17-5-2-12(6-16(17)24(26)27)8-29-9-18(25)22-14-7-13(19)3-4-15(14)23-11-20-10-21-23/h2-7,10-11H,8-9H2,1H3,(H,22,25).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 433.88 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 55606306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).