N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide

C14H23N5O2S — CID 18144177

IUPACN-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CSc1n[nH]c(C2CC2)n1
InChIInChI=1S/C14H23N5O2S/c1-14(2,3)16-10(20)7-19(4)11(21)8-22-13-15-12(17-18-13)9-5-6-9/h9H,5-8H2,1-4H3,(H,16,20)(H,15,17,18)
InChIKeyFMMTVABQAHCUAA-UHFFFAOYSA-N
MW325.44 g/mol
LogP1.15
Rot. Bonds6

About N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide

N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide (PubChem CID 18144177) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
PubChem CID18144177
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC NameN-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide
SMILESCN(CC(=O)NC(C)(C)C)C(=O)CSc1n[nH]c(C2CC2)n1
InChIInChI=1S/C14H23N5O2S/c1-14(2,3)16-10(20)7-19(4)11(21)8-22-13-15-12(17-18-13)9-5-6-9/h9H,5-8H2,1-4H3,(H,16,20)(H,15,17,18)
InChIKeyFMMTVABQAHCUAA-UHFFFAOYSA-N
XLogP1.15
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide (CID 18144177) is N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide is CN(CC(=O)NC(C)(C)C)C(=O)CSc1n[nH]c(C2CC2)n1.
What is the InChIKey of N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide?
The InChIKey is FMMTVABQAHCUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-14(2,3)16-10(20)7-19(4)11(21)8-22-13-15-12(17-18-13)9-5-6-9/h9H,5-8H2,1-4H3,(H,16,20)(H,15,17,18).
What are the key properties of N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide?
N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide has a molecular weight of 325.44 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]acetamide is sourced from PubChem (CID 18144177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).