1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea

C18H23N5O3 — CID 137148253

IUPAC1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea
SMILESO=C(NCc1n[nH]c(=O)[nH]1)N[C@H]1CC2(CCCCC2)Oc2ccccc21
InChIInChI=1S/C18H23N5O3/c24-16(19-11-15-21-17(25)23-22-15)20-13-10-18(8-4-1-5-9-18)26-14-7-3-2-6-12(13)14/h2-3,6-7,13H,1,4-5,8-11H2,(H2,19,20,24)(H2,21,22,23,25)/t13-/m0/s1
InChIKeyYTCVOZMODACNER-ZDUSSCGKSA-N
MW357.41 g/mol
LogP2.12
Rot. Bonds3

About 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea

1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea (PubChem CID 137148253) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea.

Molecular Properties

Compound Name1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea
PubChem CID137148253
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea
SMILESO=C(NCc1n[nH]c(=O)[nH]1)N[C@H]1CC2(CCCCC2)Oc2ccccc21
InChIInChI=1S/C18H23N5O3/c24-16(19-11-15-21-17(25)23-22-15)20-13-10-18(8-4-1-5-9-18)26-14-7-3-2-6-12(13)14/h2-3,6-7,13H,1,4-5,8-11H2,(H2,19,20,24)(H2,21,22,23,25)/t13-/m0/s1
InChIKeyYTCVOZMODACNER-ZDUSSCGKSA-N
XLogP2.12
TPSA111.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea with MolForge

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Related Compounds

1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea
CID 137148252
1-propyl-3-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylurea
CID 126468272
2-hydroxy-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylacetamide
CID 86285388
2-hydroxy-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99974584
2-(2-fluorophenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133166982
1-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea
CID 71915122
1-[2-[cyclopropyl(methyl)amino]ethyl]-3-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ylurea
CID 71920773
(2R)-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]oxolane-2-carboxamide
CID 51494028
N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yloxolane-2-carboxamide
CID 46958893
3-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylpropanamide;hydrochloride
CID 119341948
2-(4-ethylphenyl)-N-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylacetamide
CID 133224868
1-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylcyclopentane-1-carboxamide
CID 119341963

Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea?
The IUPAC name of 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea (CID 137148253) is 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea.
What is the SMILES notation for 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea?
The canonical SMILES for 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea is O=C(NCc1n[nH]c(=O)[nH]1)N[C@H]1CC2(CCCCC2)Oc2ccccc21.
What is the InChIKey of 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea?
The InChIKey is YTCVOZMODACNER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-16(19-11-15-21-17(25)23-22-15)20-13-10-18(8-4-1-5-9-18)26-14-7-3-2-6-12(13)14/h2-3,6-7,13H,1,4-5,8-11H2,(H2,19,20,24)(H2,21,22,23,25)/t13-/m0/s1.
What are the key properties of 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea?
1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea has a molecular weight of 357.41 g/mol, XLogP of 2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-3-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]urea is sourced from PubChem (CID 137148253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).