1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea

C17H21ClN6O — CID 71205009

IUPAC1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C17H21ClN6O/c1-17(2,3)13-12(18)15-21-14(23-24(15)22-13)11-7-5-10(6-8-11)9-20-16(25)19-4/h5-8,22H,9H2,1-4H3,(H2,19,20,25)
InChIKeyYSAVJOZRNAQRJH-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.10
Rot. Bonds3

About 1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea

1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea (PubChem CID 71205009) has the molecular formula C17H21ClN6O and a molecular weight of 360.85 g/mol. Its IUPAC name is 1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea
PubChem CID71205009
Molecular FormulaC17H21ClN6O
Molecular Weight360.85 g/mol
Exact Mass360.15
IUPAC Name1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea
SMILESCNC(=O)NCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C17H21ClN6O/c1-17(2,3)13-12(18)15-21-14(23-24(15)22-13)11-7-5-10(6-8-11)9-20-16(25)19-4/h5-8,22H,9H2,1-4H3,(H2,19,20,25)
InChIKeyYSAVJOZRNAQRJH-UHFFFAOYSA-N
XLogP3.10
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea?
The IUPAC name of 1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea (CID 71205009) is 1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea?
The canonical SMILES for 1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea is CNC(=O)NCc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1.
What is the InChIKey of 1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea?
The InChIKey is YSAVJOZRNAQRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN6O/c1-17(2,3)13-12(18)15-21-14(23-24(15)22-13)11-7-5-10(6-8-11)9-20-16(25)19-4/h5-8,22H,9H2,1-4H3,(H2,19,20,25).
What are the key properties of 1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea?
1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea has a molecular weight of 360.85 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]-3-methylurea is sourced from PubChem (CID 71205009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).