N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H18N4OS — CID 16587154

IUPACN-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C14H18N4OS/c1-14(2,3)16-12(19)9-20-13-15-10-18(17-13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,19)
InChIKeyGMAWXMWRHZZKFT-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.27
Rot. Bonds4

About N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 16587154) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID16587154
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C14H18N4OS/c1-14(2,3)16-12(19)9-20-13-15-10-18(17-13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,19)
InChIKeyGMAWXMWRHZZKFT-UHFFFAOYSA-N
XLogP2.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-(2-phenyltetrazol-5-yl)sulfanylacetamide
CID 576255
N-(2-phenylpropyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134423
N-[1-(4-chlorophenyl)ethyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55496149
N-tert-butyl-2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17288734
N-(4-bromo-2,3-dimethylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 126215604
N-(cyclopropylcarbamoyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18134421
N-(4-methyl-3-sulfamoylphenyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16587170
N-(3,5-dichloro-6-methyl-2-pyridinyl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42294902
N-[4-(difluoromethoxy)phenyl]-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42294890
N-(1-ethylpiperidin-4-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42493881
N,N-diphenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51362394
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2952889

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 16587154) is N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1ncn(-c2ccccc2)n1.
What is the InChIKey of N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GMAWXMWRHZZKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-14(2,3)16-12(19)9-20-13-15-10-18(17-13)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,19).
What are the key properties of N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 290.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 16587154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).