methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate

C15H18N4O3S2 — CID 9383160

About methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate

methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate (PubChem CID 9383160) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
• PubChem CID: 9383160
• Molecular Formula: C15H18N4O3S2
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.08
• IUPAC Name: methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
• SMILES: COC(=O)NC(=O)[C@@H](C)Sc1nnc(Cc2cccs2)n1C1CC1
• InChI: InChI=1S/C15H18N4O3S2/c1-9(13(20)16-15(21)22-2)24-14-18-17-12(19(14)10-5-6-10)8-11-4-3-7-23-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,16,20,21)/t9-/m1/s1
• InChIKey: ZGLSHCPIUSZFTK-SECBINFHSA-N
• XLogP: 2.63
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?

The IUPAC name of methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate (CID 9383160) is methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate.

What is the SMILES notation for methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?

The canonical SMILES for methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate is COC(=O)NC(=O)[C@@H](C)Sc1nnc(Cc2cccs2)n1C1CC1.

What is the InChIKey of methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?

The InChIKey is ZGLSHCPIUSZFTK-SECBINFHSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-9(13(20)16-15(21)22-2)24-14-18-17-12(19(14)10-5-6-10)8-11-4-3-7-23-11/h3-4,7,9-10H,5-6,8H2,1-2H3,(H,16,20,21)/t9-/m1/s1.

What are the key properties of methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate?

methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate has a molecular weight of 366.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate is sourced from PubChem (CID 9383160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).