1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea

C13H16F2N6O — CID 18566072

IUPAC1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NCc1nnnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N6O/c1-13(2,3)17-12(22)16-7-11-18-19-20-21(11)8-4-5-9(14)10(15)6-8/h4-6H,7H2,1-3H3,(H2,16,17,22)
InChIKeySYESVLVADMWCOY-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.54
Rot. Bonds3

About 1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea

1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea (PubChem CID 18566072) has the molecular formula C13H16F2N6O and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea
PubChem CID18566072
Molecular FormulaC13H16F2N6O
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NCc1nnnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N6O/c1-13(2,3)17-12(22)16-7-11-18-19-20-21(11)8-4-5-9(14)10(15)6-8/h4-6H,7H2,1-3H3,(H2,16,17,22)
InChIKeySYESVLVADMWCOY-UHFFFAOYSA-N
XLogP1.54
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-Phenyltetrazol-5-yl)methanamine
CID 2968625
1-[8-(1-tert-Butyl-1H-tetrazol-5-ylmethyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-3-phenyl-urea
CID 648721
1-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-3-(2-fluoro-phenyl)-urea
CID 651222
1-[1-(1-Cyclohexyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-3-phenyl-urea
CID 647359
N-(4-fluorophenyl)-2-(5-methyl-1H-tetraazol-1-yl)acetamide
CID 685547
(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methanamine hydrochloride
CID 2968624
1-[1-[(1-Tert-butyltetrazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 1445081
2-[(1-phenyltetrazol-5-yl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 4826842
2-ethyl-N-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)butanamide
CID 16799271
1-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-3-(2-fluorophenyl)urea
CID 18565892
1-(2-chloroethyl)-3-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)urea
CID 18566108
ethyl 3-(4-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)piperazine-1-carboxamido)propanoate
CID 29340547

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea (CID 18566072) is 1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea is CC(C)(C)NC(=O)NCc1nnnn1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea?
The InChIKey is SYESVLVADMWCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N6O/c1-13(2,3)17-12(22)16-7-11-18-19-20-21(11)8-4-5-9(14)10(15)6-8/h4-6H,7H2,1-3H3,(H2,16,17,22).
What are the key properties of 1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea?
1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea has a molecular weight of 310.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]urea is sourced from PubChem (CID 18566072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).