N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C14H26N4O2S — CID 3212535

IUPACN-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)NC(C)(C)C)nnc1C(C)C
InChIInChI=1S/C14H26N4O2S/c1-10(2)12-16-17-13(18(12)7-8-20-6)21-9-11(19)15-14(3,4)5/h10H,7-9H2,1-6H3,(H,15,19)
InChIKeyFDMBEEVCSKZRHC-UHFFFAOYSA-N
MW314.46 g/mol
LogP2.05
Rot. Bonds7

About N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3212535) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3212535
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC NameN-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)NC(C)(C)C)nnc1C(C)C
InChIInChI=1S/C14H26N4O2S/c1-10(2)12-16-17-13(18(12)7-8-20-6)21-9-11(19)15-14(3,4)5/h10H,7-9H2,1-6H3,(H,15,19)
InChIKeyFDMBEEVCSKZRHC-UHFFFAOYSA-N
XLogP2.05
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3212535) is N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)NC(C)(C)C)nnc1C(C)C.
What is the InChIKey of N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FDMBEEVCSKZRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-10(2)12-16-17-13(18(12)7-8-20-6)21-9-11(19)15-14(3,4)5/h10H,7-9H2,1-6H3,(H,15,19).
What are the key properties of N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 314.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3212535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).