N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C15H18N4OS2 — CID 6465011

IUPACN-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2cccs2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C15H18N4OS2/c1-2-7-19-13(9-12-4-3-8-21-12)17-18-15(19)22-10-14(20)16-11-5-6-11/h2-4,8,11H,1,5-7,9-10H2,(H,16,20)
InChIKeyRIYBCTNUBPNYPJ-UHFFFAOYSA-N
MW334.47 g/mol
LogP2.49
Rot. Bonds8

About N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6465011) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6465011
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC NameN-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2cccs2)nnc1SCC(=O)NC1CC1
InChIInChI=1S/C15H18N4OS2/c1-2-7-19-13(9-12-4-3-8-21-12)17-18-15(19)22-10-14(20)16-11-5-6-11/h2-4,8,11H,1,5-7,9-10H2,(H,16,20)
InChIKeyRIYBCTNUBPNYPJ-UHFFFAOYSA-N
XLogP2.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6465011) is N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(Cc2cccs2)nnc1SCC(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RIYBCTNUBPNYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-2-7-19-13(9-12-4-3-8-21-12)17-18-15(19)22-10-14(20)16-11-5-6-11/h2-4,8,11H,1,5-7,9-10H2,(H,16,20).
What are the key properties of N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 334.47 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6465011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).