N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H17N5O3S — CID 938468

IUPACN-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1cccc(C=NNC(=O)CSc2nncn2C)c1OC
InChIInChI=1S/C14H17N5O3S/c1-19-9-16-18-14(19)23-8-12(20)17-15-7-10-5-4-6-11(21-2)13(10)22-3/h4-7,9H,8H2,1-3H3,(H,17,20)
InChIKeyFMZBPUSYZGVOTH-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.07
Rot. Bonds7

About N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 938468) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID938468
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1cccc(C=NNC(=O)CSc2nncn2C)c1OC
InChIInChI=1S/C14H17N5O3S/c1-19-9-16-18-14(19)23-8-12(20)17-15-7-10-5-4-6-11(21-2)13(10)22-3/h4-7,9H,8H2,1-3H3,(H,17,20)
InChIKeyFMZBPUSYZGVOTH-UHFFFAOYSA-N
XLogP1.07
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 938468) is N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1cccc(C=NNC(=O)CSc2nncn2C)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is FMZBPUSYZGVOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-19-9-16-18-14(19)23-8-12(20)17-15-7-10-5-4-6-11(21-2)13(10)22-3/h4-7,9H,8H2,1-3H3,(H,17,20).
What are the key properties of N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 335.39 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 938468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).