1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

C20H25N7O — CID 72885761

IUPAC1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
SMILESCc1c(NC(=O)N(C)Cc2n[nH]c3c2CCCC3)cccc1-c1nncn1C
InChIInChI=1S/C20H25N7O/c1-13-14(19-25-21-12-27(19)3)8-6-10-16(13)22-20(28)26(2)11-18-15-7-4-5-9-17(15)23-24-18/h6,8,10,12H,4-5,7,9,11H2,1-3H3,(H,22,28)(H,23,24)
InChIKeyYYTRTAMJSDPQIU-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.06
Rot. Bonds4

About 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea (PubChem CID 72885761) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
PubChem CID72885761
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
SMILESCc1c(NC(=O)N(C)Cc2n[nH]c3c2CCCC3)cccc1-c1nncn1C
InChIInChI=1S/C20H25N7O/c1-13-14(19-25-21-12-27(19)3)8-6-10-16(13)22-20(28)26(2)11-18-15-7-4-5-9-17(15)23-24-18/h6,8,10,12H,4-5,7,9,11H2,1-3H3,(H,22,28)(H,23,24)
InChIKeyYYTRTAMJSDPQIU-UHFFFAOYSA-N
XLogP3.06
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea (CID 72885761) is 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea is Cc1c(NC(=O)N(C)Cc2n[nH]c3c2CCCC3)cccc1-c1nncn1C.
What is the InChIKey of 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
The InChIKey is YYTRTAMJSDPQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-13-14(19-25-21-12-27(19)3)8-6-10-16(13)22-20(28)26(2)11-18-15-7-4-5-9-17(15)23-24-18/h6,8,10,12H,4-5,7,9,11H2,1-3H3,(H,22,28)(H,23,24).
What are the key properties of 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea?
1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea has a molecular weight of 379.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea is sourced from PubChem (CID 72885761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).