N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H19N5O2S2 — CID 97313264

About N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 97313264) has the molecular formula C19H19N5O2S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 97313264
• Molecular Formula: C19H19N5O2S2
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.10
• IUPAC Name: N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C[C@@H](CC#N)Sc1ccccc1NC(=O)CSc1nncn1Cc1ccco1
• InChI: InChI=1S/C19H19N5O2S2/c1-14(8-9-20)28-17-7-3-2-6-16(17)22-18(25)12-27-19-23-21-13-24(19)11-15-5-4-10-26-15/h2-7,10,13-14H,8,11-12H2,1H3,(H,22,25)/t14-/m0/s1
• InChIKey: MRMKPJPJPJBBSS-AWEZNQCLSA-N
• XLogP: 4.04
• TPSA: 96.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 97313264) is N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C[C@@H](CC#N)Sc1ccccc1NC(=O)CSc1nncn1Cc1ccco1.

What is the InChIKey of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is MRMKPJPJPJBBSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N5O2S2/c1-14(8-9-20)28-17-7-3-2-6-16(17)22-18(25)12-27-19-23-21-13-24(19)11-15-5-4-10-26-15/h2-7,10,13-14H,8,11-12H2,1H3,(H,22,25)/t14-/m0/s1.

What are the key properties of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 413.53 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 97313264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).