2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

C15H18N4O3S — CID 7675654

IUPAC2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C15H18N4O3S/c1-10(2)19-9-16-18-15(19)23-8-13(20)17-14(21)11-6-4-5-7-12(11)22-3/h4-7,9-10H,8H2,1-3H3,(H,17,20,21)
InChIKeyAIZJPVHHISTBCS-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.92
Rot. Bonds6

About 2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (PubChem CID 7675654) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
PubChem CID7675654
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=O)CSc1nncn1C(C)C
InChIInChI=1S/C15H18N4O3S/c1-10(2)19-9-16-18-15(19)23-8-13(20)17-14(21)11-6-4-5-7-12(11)22-3/h4-7,9-10H,8H2,1-3H3,(H,17,20,21)
InChIKeyAIZJPVHHISTBCS-UHFFFAOYSA-N
XLogP1.92
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of 2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (CID 7675654) is 2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for 2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is COc1ccccc1C(=O)NC(=O)CSc1nncn1C(C)C.
What is the InChIKey of 2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The InChIKey is AIZJPVHHISTBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-10(2)19-9-16-18-15(19)23-8-13(20)17-14(21)11-6-4-5-7-12(11)22-3/h4-7,9-10H,8H2,1-3H3,(H,17,20,21).
What are the key properties of 2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide has a molecular weight of 334.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 7675654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).