2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide

C13H23N5OS — CID 63313525

IUPAC2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(CN)n1C(C)C)C1CC1
InChIInChI=1S/C13H23N5OS/c1-4-17(10-5-6-10)12(19)8-20-13-16-15-11(7-14)18(13)9(2)3/h9-10H,4-8,14H2,1-3H3
InChIKeyLCOOCOJZKZFSGK-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.42
Rot. Bonds7

About 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide

2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide (PubChem CID 63313525) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide
PubChem CID63313525
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc(CN)n1C(C)C)C1CC1
InChIInChI=1S/C13H23N5OS/c1-4-17(10-5-6-10)12(19)8-20-13-16-15-11(7-14)18(13)9(2)3/h9-10H,4-8,14H2,1-3H3
InChIKeyLCOOCOJZKZFSGK-UHFFFAOYSA-N
XLogP1.42
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.42
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-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide (CID 63313525) is 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide is CCN(C(=O)CSc1nnc(CN)n1C(C)C)C1CC1.
What is the InChIKey of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide?
The InChIKey is LCOOCOJZKZFSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-4-17(10-5-6-10)12(19)8-20-13-16-15-11(7-14)18(13)9(2)3/h9-10H,4-8,14H2,1-3H3.
What are the key properties of 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide?
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide has a molecular weight of 297.43 g/mol, XLogP of 1.42, 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-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide is sourced from PubChem (CID 63313525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).