1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea

C17H23N5OS — CID 97320456

IUPAC1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
SMILESCS[C@H]1CC[C@H](N(C)C(=O)NCc2cn(-c3ccccc3)nn2)C1
InChIInChI=1S/C17H23N5OS/c1-21(15-8-9-16(10-15)24-2)17(23)18-11-13-12-22(20-19-13)14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3,(H,18,23)/t15-,16-/m0/s1
InChIKeyGUOQUXFKTMLRQG-HOTGVXAUSA-N
MW345.47 g/mol
LogP2.69
Rot. Bonds5

About 1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea

1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea (PubChem CID 97320456) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
PubChem CID97320456
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
SMILESCS[C@H]1CC[C@H](N(C)C(=O)NCc2cn(-c3ccccc3)nn2)C1
InChIInChI=1S/C17H23N5OS/c1-21(15-8-9-16(10-15)24-2)17(23)18-11-13-12-22(20-19-13)14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3,(H,18,23)/t15-,16-/m0/s1
InChIKeyGUOQUXFKTMLRQG-HOTGVXAUSA-N
XLogP2.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
The IUPAC name of 1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea (CID 97320456) is 1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea.
What is the SMILES notation for 1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
The canonical SMILES for 1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea is CS[C@H]1CC[C@H](N(C)C(=O)NCc2cn(-c3ccccc3)nn2)C1.
What is the InChIKey of 1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
The InChIKey is GUOQUXFKTMLRQG-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-21(15-8-9-16(10-15)24-2)17(23)18-11-13-12-22(20-19-13)14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3,(H,18,23)/t15-,16-/m0/s1.
What are the key properties of 1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea?
1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea has a molecular weight of 345.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1S,3S)-3-methylsulfanylcyclopentyl]-3-[(1-phenyltriazol-4-yl)methyl]urea is sourced from PubChem (CID 97320456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).