N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H18ClN5O2S — CID 3861372

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1
InChIInChI=1S/C18H18ClN5O2S/c1-3-24-17(12-5-4-8-20-10-12)22-23-18(24)27-11-16(25)21-13-6-7-15(26-2)14(19)9-13/h4-10H,3,11H2,1-2H3,(H,21,25)
InChIKeySDEKNHALFBJPCB-UHFFFAOYSA-N
MW403.90 g/mol
LogP3.75
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3861372) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3861372
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1
InChIInChI=1S/C18H18ClN5O2S/c1-3-24-17(12-5-4-8-20-10-12)22-23-18(24)27-11-16(25)21-13-6-7-15(26-2)14(19)9-13/h4-10H,3,11H2,1-2H3,(H,21,25)
InChIKeySDEKNHALFBJPCB-UHFFFAOYSA-N
XLogP3.75
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3861372) is N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is SDEKNHALFBJPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-3-24-17(12-5-4-8-20-10-12)22-23-18(24)27-11-16(25)21-13-6-7-15(26-2)14(19)9-13/h4-10H,3,11H2,1-2H3,(H,21,25).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 403.90 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3861372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).