N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide

C15H19N5O2S — CID 2525279

IUPACN-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C15H19N5O2S/c1-15(2,3)10-6-4-9(5-7-10)12(22)17-11(21)8-23-14-18-13(16)19-20-14/h4-7H,8H2,1-3H3,(H,17,21,22)(H3,16,18,19,20)
InChIKeyOBSPSWVMEFFMIP-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.73
Rot. Bonds4

About N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide

N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide (PubChem CID 2525279) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide
PubChem CID2525279
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC NameN-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1
InChIInChI=1S/C15H19N5O2S/c1-15(2,3)10-6-4-9(5-7-10)12(22)17-11(21)8-23-14-18-13(16)19-20-14/h4-7H,8H2,1-3H3,(H,17,21,22)(H3,16,18,19,20)
InChIKeyOBSPSWVMEFFMIP-UHFFFAOYSA-N
XLogP1.73
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide (CID 2525279) is N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1.
What is the InChIKey of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide?
The InChIKey is OBSPSWVMEFFMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-15(2,3)10-6-4-9(5-7-10)12(22)17-11(21)8-23-14-18-13(16)19-20-14/h4-7H,8H2,1-3H3,(H,17,21,22)(H3,16,18,19,20).
What are the key properties of N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide?
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide has a molecular weight of 333.42 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-tert-butylbenzamide is sourced from PubChem (CID 2525279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).