N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide

C18H20N4O3S — CID 17431935

IUPACN-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C18H20N4O3S/c1-25-14-5-3-2-4-13(14)17(24)19-15(23)10-26-18-21-20-16(11-6-7-11)22(18)12-8-9-12/h2-5,11-12H,6-10H2,1H3,(H,19,23,24)
InChIKeyOPMBUARNQFUCTF-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.55
Rot. Bonds7

About N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide

N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide (PubChem CID 17431935) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide
PubChem CID17431935
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC NameN-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=O)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C18H20N4O3S/c1-25-14-5-3-2-4-13(14)17(24)19-15(23)10-26-18-21-20-16(11-6-7-11)22(18)12-8-9-12/h2-5,11-12H,6-10H2,1H3,(H,19,23,24)
InChIKeyOPMBUARNQFUCTF-UHFFFAOYSA-N
XLogP2.55
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide?
The IUPAC name of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide (CID 17431935) is N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide.
What is the SMILES notation for N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide?
The canonical SMILES for N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=O)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide?
The InChIKey is OPMBUARNQFUCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-25-14-5-3-2-4-13(14)17(24)19-15(23)10-26-18-21-20-16(11-6-7-11)22(18)12-8-9-12/h2-5,11-12H,6-10H2,1H3,(H,19,23,24).
What are the key properties of N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide?
N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide has a molecular weight of 372.45 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methoxybenzamide is sourced from PubChem (CID 17431935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).