1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea

C19H23N5O3 — CID 97453437

IUPAC1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
SMILESCc1nc(Cc2ccc(NC(=O)NC[C@@H](CO)Cc3ccco3)cc2)n[nH]1
InChIInChI=1S/C19H23N5O3/c1-13-21-18(24-23-13)10-14-4-6-16(7-5-14)22-19(26)20-11-15(12-25)9-17-3-2-8-27-17/h2-8,15,25H,9-12H2,1H3,(H2,20,22,26)(H,21,23,24)/t15-/m0/s1
InChIKeyDQJXJGUBTVNHAU-HNNXBMFYSA-N
MW369.43 g/mol
LogP2.27
Rot. Bonds8

About 1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea

1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea (PubChem CID 97453437) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
PubChem CID97453437
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
SMILESCc1nc(Cc2ccc(NC(=O)NC[C@@H](CO)Cc3ccco3)cc2)n[nH]1
InChIInChI=1S/C19H23N5O3/c1-13-21-18(24-23-13)10-14-4-6-16(7-5-14)22-19(26)20-11-15(12-25)9-17-3-2-8-27-17/h2-8,15,25H,9-12H2,1H3,(H2,20,22,26)(H,21,23,24)/t15-/m0/s1
InChIKeyDQJXJGUBTVNHAU-HNNXBMFYSA-N
XLogP2.27
TPSA116.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-[2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
CID 72886953
ethyl 4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]carbamoylamino]benzoate
CID 42944313
1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea
CID 42944308
1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
CID 118787319
1-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
CID 72888331
(2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide
CID 125161346
1-[(1S)-2-methyl-1-pyridin-3-ylpropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
CID 124752402
1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
CID 125165565
1-[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 125164091
N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 72873733
N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-2-[(3R)-morpholin-3-yl]acetamide
CID 95727200
1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-3-(4-piperidin-1-yloxolan-3-yl)urea
CID 156607927

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?
The IUPAC name of 1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea (CID 97453437) is 1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea is Cc1nc(Cc2ccc(NC(=O)NC[C@@H](CO)Cc3ccco3)cc2)n[nH]1.
What is the InChIKey of 1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?
The InChIKey is DQJXJGUBTVNHAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-13-21-18(24-23-13)10-14-4-6-16(7-5-14)22-19(26)20-11-15(12-25)9-17-3-2-8-27-17/h2-8,15,25H,9-12H2,1H3,(H2,20,22,26)(H,21,23,24)/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?
1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea has a molecular weight of 369.43 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 97453437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).