3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

C20H27N5O — CID 127826932

IUPAC3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESCC(C)(C)n1cnc(NC(=O)N(C2CC2)C2CCCc3ccccc32)n1
InChIInChI=1S/C20H27N5O/c1-20(2,3)24-13-21-18(23-24)22-19(26)25(15-11-12-15)17-10-6-8-14-7-4-5-9-16(14)17/h4-5,7,9,13,15,17H,6,8,10-12H2,1-3H3,(H,22,23,26)
InChIKeyLFKJEJQWCCOCSI-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.11
Rot. Bonds3

About 3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (PubChem CID 127826932) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.

Molecular Properties

Compound Name3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
PubChem CID127826932
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
SMILESCC(C)(C)n1cnc(NC(=O)N(C2CC2)C2CCCc3ccccc32)n1
InChIInChI=1S/C20H27N5O/c1-20(2,3)24-13-21-18(23-24)22-19(26)25(15-11-12-15)17-10-6-8-14-7-4-5-9-16(14)17/h4-5,7,9,13,15,17H,6,8,10-12H2,1-3H3,(H,22,23,26)
InChIKeyLFKJEJQWCCOCSI-UHFFFAOYSA-N
XLogP4.11
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-(pyridin-2-ylmethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 126789644
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CID 96562882
N-cyclopropyl-2-methylsulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 60556239
1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride
CID 19785673
4-N-cyclopropyl-1-N,1-N-dimethyl-4-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-1,4-dicarboxamide
CID 55761679
4-amino-N-cyclopropyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide;hydrochloride
CID 119728161
4-amino-N-cyclopropyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide;hydrochloride
CID 120560475
N-cyclopropyl-4-pyrazol-1-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 55592536
1-cyclopropyl-3-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 95762540
N-cyclopropyl-2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 55592024
4-chloro-N-[3-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-oxopropyl]benzamide
CID 55592636
N-cyclopropyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thiophene-2-carboxamide
CID 75807762

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The IUPAC name of 3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea (CID 127826932) is 3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea.
What is the SMILES notation for 3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The canonical SMILES for 3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is CC(C)(C)n1cnc(NC(=O)N(C2CC2)C2CCCc3ccccc32)n1.
What is the InChIKey of 3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
The InChIKey is LFKJEJQWCCOCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-20(2,3)24-13-21-18(23-24)22-19(26)25(15-11-12-15)17-10-6-8-14-7-4-5-9-16(14)17/h4-5,7,9,13,15,17H,6,8,10-12H2,1-3H3,(H,22,23,26).
What are the key properties of 3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea?
3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea has a molecular weight of 353.47 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-1,2,4-triazol-3-yl)-1-cyclopropyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea is sourced from PubChem (CID 127826932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).