1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea

C18H25N5O2 — CID 94120163

IUPAC1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea
SMILESCCn1cnnc1CNC(=O)N(Cc1ccc([C@@H]2C[C@H]2C)o1)C1CC1
InChIInChI=1S/C18H25N5O2/c1-3-22-11-20-21-17(22)9-19-18(24)23(13-4-5-13)10-14-6-7-16(25-14)15-8-12(15)2/h6-7,11-13,15H,3-5,8-10H2,1-2H3,(H,19,24)/t12-,15-/m1/s1
InChIKeyXNRCVGHFRNILSW-IUODEOHRSA-N
MW343.43 g/mol
LogP2.89
Rot. Bonds7

About 1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea

1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea (PubChem CID 94120163) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea
PubChem CID94120163
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea
SMILESCCn1cnnc1CNC(=O)N(Cc1ccc([C@@H]2C[C@H]2C)o1)C1CC1
InChIInChI=1S/C18H25N5O2/c1-3-22-11-20-21-17(22)9-19-18(24)23(13-4-5-13)10-14-6-7-16(25-14)15-8-12(15)2/h6-7,11-13,15H,3-5,8-10H2,1-2H3,(H,19,24)/t12-,15-/m1/s1
InChIKeyXNRCVGHFRNILSW-IUODEOHRSA-N
XLogP2.89
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea (CID 94120163) is 1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea is CCn1cnnc1CNC(=O)N(Cc1ccc([C@@H]2C[C@H]2C)o1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea?
The InChIKey is XNRCVGHFRNILSW-IUODEOHRSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-22-11-20-21-17(22)9-19-18(24)23(13-4-5-13)10-14-6-7-16(25-14)15-8-12(15)2/h6-7,11-13,15H,3-5,8-10H2,1-2H3,(H,19,24)/t12-,15-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea?
1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]urea is sourced from PubChem (CID 94120163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).