1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

C18H27N5O2 — CID 51074664

IUPAC1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(C)OCCCNC(=O)N(C)C(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H27N5O2/c1-14(2)25-11-5-10-20-18(24)22(4)15(3)16-6-8-17(9-7-16)23-13-19-12-21-23/h6-9,12-15H,5,10-11H2,1-4H3,(H,20,24)
InChIKeyHYVOVMRWMSUDNG-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.78
Rot. Bonds8

About 1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 51074664) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID51074664
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(C)OCCCNC(=O)N(C)C(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H27N5O2/c1-14(2)25-11-5-10-20-18(24)22(4)15(3)16-6-8-17(9-7-16)23-13-19-12-21-23/h6-9,12-15H,5,10-11H2,1-4H3,(H,20,24)
InChIKeyHYVOVMRWMSUDNG-UHFFFAOYSA-N
XLogP2.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 51074664) is 1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(C)OCCCNC(=O)N(C)C(C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is HYVOVMRWMSUDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-14(2)25-11-5-10-20-18(24)22(4)15(3)16-6-8-17(9-7-16)23-13-19-12-21-23/h6-9,12-15H,5,10-11H2,1-4H3,(H,20,24).
What are the key properties of 1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 345.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-propan-2-yloxypropyl)-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 51074664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).