2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide

C12H23N5OS — CID 63313687

IUPAC2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide
SMILESCCCn1c(CN)nnc1SCC(=O)N(C)C(C)C
InChIInChI=1S/C12H23N5OS/c1-5-6-17-10(7-13)14-15-12(17)19-8-11(18)16(4)9(2)3/h9H,5-8,13H2,1-4H3
InChIKeyIFBBDPXHUPHHEE-UHFFFAOYSA-N
MW285.42 g/mol
LogP1.11
Rot. Bonds7

About 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide

2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide (PubChem CID 63313687) has the molecular formula C12H23N5OS and a molecular weight of 285.42 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide
PubChem CID63313687
Molecular FormulaC12H23N5OS
Molecular Weight285.42 g/mol
Exact Mass285.16
IUPAC Name2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide
SMILESCCCn1c(CN)nnc1SCC(=O)N(C)C(C)C
InChIInChI=1S/C12H23N5OS/c1-5-6-17-10(7-13)14-15-12(17)19-8-11(18)16(4)9(2)3/h9H,5-8,13H2,1-4H3
InChIKeyIFBBDPXHUPHHEE-UHFFFAOYSA-N
XLogP1.11
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide (CID 63313687) is 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide is CCCn1c(CN)nnc1SCC(=O)N(C)C(C)C.
What is the InChIKey of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide?
The InChIKey is IFBBDPXHUPHHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5OS/c1-5-6-17-10(7-13)14-15-12(17)19-8-11(18)16(4)9(2)3/h9H,5-8,13H2,1-4H3.
What are the key properties of 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide?
2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 285.42 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 63313687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).