1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea

C13H18N6O — CID 97089227

IUPAC1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC[C@H](NC(=O)N[C@H](C)c1cccnc1)c1nncn1C
InChIInChI=1S/C13H18N6O/c1-9(11-5-4-6-14-7-11)16-13(20)17-10(2)12-18-15-8-19(12)3/h4-10H,1-3H3,(H2,16,17,20)/t9-,10+/m1/s1
InChIKeyMEOFXVKOBBCCAK-ZJUUUORDSA-N
MW274.33 g/mol
LogP1.33
Rot. Bonds4

About 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea

1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea (PubChem CID 97089227) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
PubChem CID97089227
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
SMILESC[C@H](NC(=O)N[C@H](C)c1cccnc1)c1nncn1C
InChIInChI=1S/C13H18N6O/c1-9(11-5-4-6-14-7-11)16-13(20)17-10(2)12-18-15-8-19(12)3/h4-10H,1-3H3,(H2,16,17,20)/t9-,10+/m1/s1
InChIKeyMEOFXVKOBBCCAK-ZJUUUORDSA-N
XLogP1.33
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea with MolForge

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Related Compounds

1-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94251748
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95133756
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94047977
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 96997624
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810
(3R)-3-(4-methyl-1,2,4-triazol-3-yl)-N-[(1S)-1-pyridin-3-ylethyl]piperidine-1-carboxamide
CID 97089224
(2S)-2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylacetamide
CID 104897284
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea
CID 53499488
(2R)-3-hydroxy-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 80757366
2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid
CID 61197134
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea (CID 97089227) is 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea is C[C@H](NC(=O)N[C@H](C)c1cccnc1)c1nncn1C.
What is the InChIKey of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
The InChIKey is MEOFXVKOBBCCAK-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18N6O/c1-9(11-5-4-6-14-7-11)16-13(20)17-10(2)12-18-15-8-19(12)3/h4-10H,1-3H3,(H2,16,17,20)/t9-,10+/m1/s1.
What are the key properties of 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea?
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea has a molecular weight of 274.33 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 97089227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).