1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea

C22H20FN5OS — CID 42952724

IUPAC1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FN5OS/c23-19-9-7-18(8-10-19)21(20-2-1-11-30-20)27-22(29)25-12-16-3-5-17(6-4-16)13-28-15-24-14-26-28/h1-11,14-15,21H,12-13H2,(H2,25,27,29)
InChIKeyPQUHSTREBITFQO-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.12
Rot. Bonds7

About 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea

1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 42952724) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID42952724
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H20FN5OS/c23-19-9-7-18(8-10-19)21(20-2-1-11-30-20)27-22(29)25-12-16-3-5-17(6-4-16)13-28-15-24-14-26-28/h1-11,14-15,21H,12-13H2,(H2,25,27,29)
InChIKeyPQUHSTREBITFQO-UHFFFAOYSA-N
XLogP4.12
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

N-[(4-ethylphenyl)-thiophen-2-ylmethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 55499002
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]acetamide
CID 55498286
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 60548774
4-(acetamidomethyl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]benzamide
CID 46564866
3-(4-fluorophenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 38755360
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55978479
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 94179210
N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40820713
2-hydroxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18132348
2-thiophen-2-yl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 36516876
1-naphthalen-2-yl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 78832324

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (CID 42952724) is 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccc(Cn2cncn2)cc1)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is PQUHSTREBITFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c23-19-9-7-18(8-10-19)21(20-2-1-11-30-20)27-22(29)25-12-16-3-5-17(6-4-16)13-28-15-24-14-26-28/h1-11,14-15,21H,12-13H2,(H2,25,27,29).
What are the key properties of 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 421.50 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 42952724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).