2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

C18H25N5O3S — CID 9141731

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(CCN(C)C(=O)CSc2nnc(C3CC3)n2N)cc1OC
InChIInChI=1S/C18H25N5O3S/c1-22(9-8-12-4-7-14(25-2)15(10-12)26-3)16(24)11-27-18-21-20-17(23(18)19)13-5-6-13/h4,7,10,13H,5-6,8-9,11,19H2,1-3H3
InChIKeyMALKSGWCAAQPOZ-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.68
Rot. Bonds9

About 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide (PubChem CID 9141731) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
PubChem CID9141731
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
SMILESCOc1ccc(CCN(C)C(=O)CSc2nnc(C3CC3)n2N)cc1OC
InChIInChI=1S/C18H25N5O3S/c1-22(9-8-12-4-7-14(25-2)15(10-12)26-3)16(24)11-27-18-21-20-17(23(18)19)13-5-6-13/h4,7,10,13H,5-6,8-9,11,19H2,1-3H3
InChIKeyMALKSGWCAAQPOZ-UHFFFAOYSA-N
XLogP1.68
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide (CID 9141731) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide is COc1ccc(CCN(C)C(=O)CSc2nnc(C3CC3)n2N)cc1OC.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
The InChIKey is MALKSGWCAAQPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-22(9-8-12-4-7-14(25-2)15(10-12)26-3)16(24)11-27-18-21-20-17(23(18)19)13-5-6-13/h4,7,10,13H,5-6,8-9,11,19H2,1-3H3.
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide has a molecular weight of 391.50 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 9141731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).