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

C15H21N5OS — CID 71916862

IUPAC1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCC(C)SCc1cccc(NC(=O)NCCc2ncn[nH]2)c1
InChIInChI=1S/C15H21N5OS/c1-11(2)22-9-12-4-3-5-13(8-12)19-15(21)16-7-6-14-17-10-18-20-14/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,16,19,21)(H,17,18,20)
InChIKeyTYLVPNVHGBEJSL-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.81
Rot. Bonds7

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

1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 71916862) 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-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID71916862
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC Name1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESCC(C)SCc1cccc(NC(=O)NCCc2ncn[nH]2)c1
InChIInChI=1S/C15H21N5OS/c1-11(2)22-9-12-4-3-5-13(8-12)19-15(21)16-7-6-14-17-10-18-20-14/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,16,19,21)(H,17,18,20)
InChIKeyTYLVPNVHGBEJSL-UHFFFAOYSA-N
XLogP2.81
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.81
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-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 71916862) is 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea is CC(C)SCc1cccc(NC(=O)NCCc2ncn[nH]2)c1.
What is the InChIKey of 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is TYLVPNVHGBEJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-11(2)22-9-12-4-3-5-13(8-12)19-15(21)16-7-6-14-17-10-18-20-14/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,16,19,21)(H,17,18,20).
What are the key properties of 1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-[3-(propan-2-ylsulfanylmethyl)phenyl]-3-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 319.43 g/mol, XLogP of 2.81, 7 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-[2-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 71916862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).