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

C19H18ClN5O2S — CID 1046113

IUPACN-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1
InChIInChI=1S/C19H18ClN5O2S/c1-3-9-25-18(13-5-4-8-21-11-13)23-24-19(25)28-12-17(26)22-14-6-7-16(27-2)15(20)10-14/h3-8,10-11H,1,9,12H2,2H3,(H,22,26)
InChIKeyGHIHAZNGOOLLCA-UHFFFAOYSA-N
MW415.91 g/mol
LogP3.92
Rot. Bonds8

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

N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1046113) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1046113
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1
InChIInChI=1S/C19H18ClN5O2S/c1-3-9-25-18(13-5-4-8-21-11-13)23-24-19(25)28-12-17(26)22-14-6-7-16(27-2)15(20)10-14/h3-8,10-11H,1,9,12H2,2H3,(H,22,26)
InChIKeyGHIHAZNGOOLLCA-UHFFFAOYSA-N
XLogP3.92
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1046113) is N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-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-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccnc1.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GHIHAZNGOOLLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-3-9-25-18(13-5-4-8-21-11-13)23-24-19(25)28-12-17(26)22-14-6-7-16(27-2)15(20)10-14/h3-8,10-11H,1,9,12H2,2H3,(H,22,26).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 415.91 g/mol, XLogP of 3.92, 8 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-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1046113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).