3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine

C19H19BrN6S — CID 67091603

IUPAC3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NCC(N)Cc4ccc(Br)cc4)s3)cc12
InChIInChI=1S/C19H19BrN6S/c1-11-16-9-13(4-7-17(16)24-23-11)18-25-26-19(27-18)22-10-15(21)8-12-2-5-14(20)6-3-12/h2-7,9,15H,8,10,21H2,1H3,(H,22,26)(H,23,24)
InChIKeyONUGNDNQFFQLIQ-UHFFFAOYSA-N
MW443.37 g/mol
LogP4.13
Rot. Bonds6

About 3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine

3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (PubChem CID 67091603) has the molecular formula C19H19BrN6S and a molecular weight of 443.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
PubChem CID67091603
Molecular FormulaC19H19BrN6S
Molecular Weight443.37 g/mol
Exact Mass442.06
IUPAC Name3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine
SMILESCc1[nH]nc2ccc(-c3nnc(NCC(N)Cc4ccc(Br)cc4)s3)cc12
InChIInChI=1S/C19H19BrN6S/c1-11-16-9-13(4-7-17(16)24-23-11)18-25-26-19(27-18)22-10-15(21)8-12-2-5-14(20)6-3-12/h2-7,9,15H,8,10,21H2,1H3,(H,22,26)(H,23,24)
InChIKeyONUGNDNQFFQLIQ-UHFFFAOYSA-N
XLogP4.13
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The IUPAC name of 3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine (CID 67091603) is 3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for 3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for 3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is Cc1[nH]nc2ccc(-c3nnc(NCC(N)Cc4ccc(Br)cc4)s3)cc12.
What is the InChIKey of 3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
The InChIKey is ONUGNDNQFFQLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6S/c1-11-16-9-13(4-7-17(16)24-23-11)18-25-26-19(27-18)22-10-15(21)8-12-2-5-14(20)6-3-12/h2-7,9,15H,8,10,21H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine?
3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine has a molecular weight of 443.37 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-N-[5-(3-methyl-2H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 67091603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).