1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea

C17H27N5O2 — CID 100725409

IUPAC1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea
SMILESCc1ccc(CC[C@@H](C)NC(=O)NCc2ncnn2C(C)(C)C)o1
InChIInChI=1S/C17H27N5O2/c1-12(6-8-14-9-7-13(2)24-14)21-16(23)18-10-15-19-11-20-22(15)17(3,4)5/h7,9,11-12H,6,8,10H2,1-5H3,(H2,18,21,23)/t12-/m1/s1
InChIKeyJVZIIVIUICHIMZ-GFCCVEGCSA-N
MW333.44 g/mol
LogP2.76
Rot. Bonds6

About 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea

1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea (PubChem CID 100725409) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea
PubChem CID100725409
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea
SMILESCc1ccc(CC[C@@H](C)NC(=O)NCc2ncnn2C(C)(C)C)o1
InChIInChI=1S/C17H27N5O2/c1-12(6-8-14-9-7-13(2)24-14)21-16(23)18-10-15-19-11-20-22(15)17(3,4)5/h7,9,11-12H,6,8,10H2,1-5H3,(H2,18,21,23)/t12-/m1/s1
InChIKeyJVZIIVIUICHIMZ-GFCCVEGCSA-N
XLogP2.76
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2S)-4-(5-methylfuran-2-yl)butan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 129358962
(2R)-N-[(2S)-4-(5-methylfuran-2-yl)butan-2-yl]-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 124883497
2-[(5-methylfuran-2-yl)methylamino]-N-propan-2-ylacetamide
CID 43400024
N-[(2S)-4-(5-methylfuran-2-yl)butan-2-yl]-2-thiophen-3-ylacetamide
CID 129358251
1-[(2S)-4-(5-methylfuran-2-yl)butan-2-yl]-3-[(9S)-6-oxaspiro[4.5]decan-9-yl]urea
CID 124888728
3-amino-2-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 62524542
5-amino-4-methyl-N-[(5-methylfuran-2-yl)methyl]pentanamide
CID 82012174
3-methyl-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 110731621
N-[(5-methylfuran-2-yl)methyl]-2-propan-2-yloxyacetamide
CID 112605133
1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-2,3-dimethylguanidine
CID 120762427
1-(2-fluoroethyl)-3-[(5-methylfuran-2-yl)methyl]urea
CID 25119845
1-ethyl-3-[4-(furan-2-yl)butan-2-yl]urea
CID 115571916

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea?
The IUPAC name of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea (CID 100725409) is 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea is Cc1ccc(CC[C@@H](C)NC(=O)NCc2ncnn2C(C)(C)C)o1.
What is the InChIKey of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea?
The InChIKey is JVZIIVIUICHIMZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-12(6-8-14-9-7-13(2)24-14)21-16(23)18-10-15-19-11-20-22(15)17(3,4)5/h7,9,11-12H,6,8,10H2,1-5H3,(H2,18,21,23)/t12-/m1/s1.
What are the key properties of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea?
1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea has a molecular weight of 333.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(2R)-4-(5-methylfuran-2-yl)butan-2-yl]urea is sourced from PubChem (CID 100725409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).