1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

C15H21N5OS — CID 75448960

IUPAC1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCC(C)SCc1cccc(NC(=O)NC(C)c2ncn[nH]2)c1
InChIInChI=1S/C15H21N5OS/c1-10(2)22-8-12-5-4-6-13(7-12)19-15(21)18-11(3)14-16-9-17-20-14/h4-7,9-11H,8H2,1-3H3,(H,16,17,20)(H2,18,19,21)
InChIKeyOFNUCEPVDWFXST-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.33
Rot. Bonds6

About 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 75448960) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID75448960
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCC(C)SCc1cccc(NC(=O)NC(C)c2ncn[nH]2)c1
InChIInChI=1S/C15H21N5OS/c1-10(2)22-8-12-5-4-6-13(7-12)19-15(21)18-11(3)14-16-9-17-20-14/h4-7,9-11H,8H2,1-3H3,(H,16,17,20)(H2,18,19,21)
InChIKeyOFNUCEPVDWFXST-UHFFFAOYSA-N
XLogP3.33
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 75448960) is 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea is CC(C)SCc1cccc(NC(=O)NC(C)c2ncn[nH]2)c1.
What is the InChIKey of 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is OFNUCEPVDWFXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-10(2)22-8-12-5-4-6-13(7-12)19-15(21)18-11(3)14-16-9-17-20-14/h4-7,9-11H,8H2,1-3H3,(H,16,17,20)(H2,18,19,21).
What are the key properties of 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 319.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 75448960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).