1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea

C24H27ClN6O — CID 130471154

IUPAC1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
SMILESCc1nc(Cl)c2ccccc2c1NC(=O)Nc1ccc(N2C=C(CCC(C)C)NN2)cc1
InChIInChI=1S/C24H27ClN6O/c1-15(2)8-9-18-14-31(30-29-18)19-12-10-17(11-13-19)27-24(32)28-22-16(3)26-23(25)21-7-5-4-6-20(21)22/h4-7,10-15,29-30H,8-9H2,1-3H3,(H2,27,28,32)
InChIKeyPUWPMBYLNMKXCJ-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.95
Rot. Bonds6

About 1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea

1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea (PubChem CID 130471154) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
PubChem CID130471154
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
SMILESCc1nc(Cl)c2ccccc2c1NC(=O)Nc1ccc(N2C=C(CCC(C)C)NN2)cc1
InChIInChI=1S/C24H27ClN6O/c1-15(2)8-9-18-14-31(30-29-18)19-12-10-17(11-13-19)27-24(32)28-22-16(3)26-23(25)21-7-5-4-6-20(21)22/h4-7,10-15,29-30H,8-9H2,1-3H3,(H2,27,28,32)
InChIKeyPUWPMBYLNMKXCJ-UHFFFAOYSA-N
XLogP5.95
TPSA81.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
CID 130470977
1-(2-methylphenyl)-3-[4-[5-(morpholin-4-ylmethyl)-1,2-dihydrotriazol-3-yl]phenyl]urea
CID 130471114
1-(4-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]urea
CID 19447846
1-(4-chlorophenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)urea
CID 20959185
1-anthracen-9-yl-3-phenylurea
CID 102213486
1-(4-chlorophenyl)-3-[4-(N-propan-2-ylanilino)phenyl]urea
CID 2359267
1-(4-chlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 4195925
1-naphthalen-1-yl-3-[4-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 23966866
2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-naphthalen-1-yl-1,3-thiazole-5-carboxamide
CID 16897637
1-(4-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381589
1-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455307
1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide
CID 55666693

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea?
The IUPAC name of 1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea (CID 130471154) is 1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea.
What is the SMILES notation for 1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea?
The canonical SMILES for 1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea is Cc1nc(Cl)c2ccccc2c1NC(=O)Nc1ccc(N2C=C(CCC(C)C)NN2)cc1.
What is the InChIKey of 1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea?
The InChIKey is PUWPMBYLNMKXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-15(2)8-9-18-14-31(30-29-18)19-12-10-17(11-13-19)27-24(32)28-22-16(3)26-23(25)21-7-5-4-6-20(21)22/h4-7,10-15,29-30H,8-9H2,1-3H3,(H2,27,28,32).
What are the key properties of 1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea?
1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea has a molecular weight of 450.97 g/mol, XLogP of 5.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-3-methylisoquinolin-4-yl)-3-[4-[5-(3-methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]urea is sourced from PubChem (CID 130471154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).