1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea

C14H21N5O2 — CID 138051692

IUPAC1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea
SMILESC[C@@H]1CC=CC[C@H]1NC(=O)NCc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H21N5O2/c1-9-4-2-3-5-11(9)16-13(20)15-8-12-17-18-14(21)19(12)10-6-7-10/h2-3,9-11H,4-8H2,1H3,(H,18,21)(H2,15,16,20)/t9-,11-/m1/s1
InChIKeyGNCCUDODHZNESB-MWLCHTKSSA-N
MW291.35 g/mol
LogP1.06
Rot. Bonds4

About 1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea

1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea (PubChem CID 138051692) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea.

Molecular Properties

Compound Name1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea
PubChem CID138051692
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC Name1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea
SMILESC[C@@H]1CC=CC[C@H]1NC(=O)NCc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H21N5O2/c1-9-4-2-3-5-11(9)16-13(20)15-8-12-17-18-14(21)19(12)10-6-7-10/h2-3,9-11H,4-8H2,1H3,(H,18,21)(H2,15,16,20)/t9-,11-/m1/s1
InChIKeyGNCCUDODHZNESB-MWLCHTKSSA-N
XLogP1.06
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,6R)-6-methylcyclohex-3-en-1-yl]-3-[[4-(methylsulfinylmethyl)phenyl]methyl]urea
CID 138019011
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 8889934
1-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea
CID 154807955
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 99123287
2-(benzylcarbamoylamino)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methylbutanamide
CID 56578117
3-[[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 167925262
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-1,3-dihydroindene-2-carboxamide
CID 95907881
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 17416630
cis-(1R,3R)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 99805738
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3,4,5-triethoxybenzamide
CID 56537982
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2,4-dioxo-7-propan-2-yl-1-propylpyrido[2,3-d]pyrimidine-5-carboxamide
CID 56537653
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 40749504

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea?
The IUPAC name of 1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea (CID 138051692) is 1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea.
What is the SMILES notation for 1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea?
The canonical SMILES for 1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea is C[C@@H]1CC=CC[C@H]1NC(=O)NCc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea?
The InChIKey is GNCCUDODHZNESB-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-9-4-2-3-5-11(9)16-13(20)15-8-12-17-18-14(21)19(12)10-6-7-10/h2-3,9-11H,4-8H2,1H3,(H,18,21)(H2,15,16,20)/t9-,11-/m1/s1.
What are the key properties of 1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea?
1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea has a molecular weight of 291.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]-3-[(1R,6R)-6-methylcyclohex-3-en-1-yl]urea is sourced from PubChem (CID 138051692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).