3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea

C15H23N5O2S — CID 126423877

IUPAC3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCO[C@@H](CNC(=O)N(C)Cc1nncn1C(C)C)c1cccs1
InChIInChI=1S/C15H23N5O2S/c1-11(2)20-10-17-18-14(20)9-19(3)15(21)16-8-12(22-4)13-6-5-7-23-13/h5-7,10-12H,8-9H2,1-4H3,(H,16,21)/t12-/m0/s1
InChIKeyZERBYTAFBMTJME-LBPRGKRZSA-N
MW337.45 g/mol
LogP2.45
Rot. Bonds7

About 3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea

3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 126423877) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID126423877
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCO[C@@H](CNC(=O)N(C)Cc1nncn1C(C)C)c1cccs1
InChIInChI=1S/C15H23N5O2S/c1-11(2)20-10-17-18-14(20)9-19(3)15(21)16-8-12(22-4)13-6-5-7-23-13/h5-7,10-12H,8-9H2,1-4H3,(H,16,21)/t12-/m0/s1
InChIKeyZERBYTAFBMTJME-LBPRGKRZSA-N
XLogP2.45
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea (CID 126423877) is 3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea is CO[C@@H](CNC(=O)N(C)Cc1nncn1C(C)C)c1cccs1.
What is the InChIKey of 3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is ZERBYTAFBMTJME-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-11(2)20-10-17-18-14(20)9-19(3)15(21)16-8-12(22-4)13-6-5-7-23-13/h5-7,10-12H,8-9H2,1-4H3,(H,16,21)/t12-/m0/s1.
What are the key properties of 3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 337.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 126423877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).