1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea

C14H19N5O2S — CID 97224561

IUPAC1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
SMILESC[C@]1(CNC(=O)NCc2nc(-c3ccco3)n[nH]2)CCCS1
InChIInChI=1S/C14H19N5O2S/c1-14(5-3-7-22-14)9-16-13(20)15-8-11-17-12(19-18-11)10-4-2-6-21-10/h2,4,6H,3,5,7-9H2,1H3,(H2,15,16,20)(H,17,18,19)/t14-/m1/s1
InChIKeyMPNAFNRULQAOEZ-CQSZACIVSA-N
MW321.41 g/mol
LogP2.15
Rot. Bonds5

About 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea

1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea (PubChem CID 97224561) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
PubChem CID97224561
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
SMILESC[C@]1(CNC(=O)NCc2nc(-c3ccco3)n[nH]2)CCCS1
InChIInChI=1S/C14H19N5O2S/c1-14(5-3-7-22-14)9-16-13(20)15-8-11-17-12(19-18-11)10-4-2-6-21-10/h2,4,6H,3,5,7-9H2,1H3,(H2,15,16,20)(H,17,18,19)/t14-/m1/s1
InChIKeyMPNAFNRULQAOEZ-CQSZACIVSA-N
XLogP2.15
TPSA95.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]thiolane-3-carboxamide
CID 154862449
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 56827435
1-[(R)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 95950890
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 71878786
1-cyclopropyl-1-[(1S)-1-(furan-2-yl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 97048766
2-chloro-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
CID 166403893
(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 96562381
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide
CID 56827433
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxamide
CID 154868547
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548407
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 86893409
3-(furan-2-yl)-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 167964392

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The IUPAC name of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea (CID 97224561) is 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The canonical SMILES for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea is C[C@]1(CNC(=O)NCc2nc(-c3ccco3)n[nH]2)CCCS1.
What is the InChIKey of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The InChIKey is MPNAFNRULQAOEZ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19N5O2S/c1-14(5-3-7-22-14)9-16-13(20)15-8-11-17-12(19-18-11)10-4-2-6-21-10/h2,4,6H,3,5,7-9H2,1H3,(H2,15,16,20)(H,17,18,19)/t14-/m1/s1.
What are the key properties of 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea has a molecular weight of 321.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea is sourced from PubChem (CID 97224561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).