1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea

C16H25N7O2 — CID 154787652

IUPAC1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea
SMILESCOCCn1cc2c(n1)C(NC(=O)Nc1n[nH]c(C(C)C)n1)CCC2
InChIInChI=1S/C16H25N7O2/c1-10(2)14-18-15(21-20-14)19-16(24)17-12-6-4-5-11-9-23(7-8-25-3)22-13(11)12/h9-10,12H,4-8H2,1-3H3,(H3,17,18,19,20,21,24)
InChIKeyKMBDPADDXHPYHU-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.97
Rot. Bonds6

About 1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea

1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea (PubChem CID 154787652) has the molecular formula C16H25N7O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea
PubChem CID154787652
Molecular FormulaC16H25N7O2
Molecular Weight347.42 g/mol
Exact Mass347.21
IUPAC Name1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea
SMILESCOCCn1cc2c(n1)C(NC(=O)Nc1n[nH]c(C(C)C)n1)CCC2
InChIInChI=1S/C16H25N7O2/c1-10(2)14-18-15(21-20-14)19-16(24)17-12-6-4-5-11-9-23(7-8-25-3)22-13(11)12/h9-10,12H,4-8H2,1-3H3,(H3,17,18,19,20,21,24)
InChIKeyKMBDPADDXHPYHU-UHFFFAOYSA-N
XLogP1.97
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea (CID 154787652) is 1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea is COCCn1cc2c(n1)C(NC(=O)Nc1n[nH]c(C(C)C)n1)CCC2.
What is the InChIKey of 1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea?
The InChIKey is KMBDPADDXHPYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2/c1-10(2)14-18-15(21-20-14)19-16(24)17-12-6-4-5-11-9-23(7-8-25-3)22-13(11)12/h9-10,12H,4-8H2,1-3H3,(H3,17,18,19,20,21,24).
What are the key properties of 1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea?
1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea has a molecular weight of 347.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethyl)-4,5,6,7-tetrahydroindazol-7-yl]-3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 154787652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).