N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine

C15H16N6S — CID 67766172

IUPACN-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
SMILESCNc1cccc2cc(C3=NCC(Cn4cncn4)S3)[nH]c12
InChIInChI=1S/C15H16N6S/c1-16-12-4-2-3-10-5-13(20-14(10)12)15-18-6-11(22-15)7-21-9-17-8-19-21/h2-5,8-9,11,16,20H,6-7H2,1H3
InChIKeyCOEBXDQAOOIVDG-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.36
Rot. Bonds4

About N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine

N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine (PubChem CID 67766172) has the molecular formula C15H16N6S and a molecular weight of 312.40 g/mol. Its IUPAC name is N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine.

Molecular Properties

Compound NameN-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
PubChem CID67766172
Molecular FormulaC15H16N6S
Molecular Weight312.40 g/mol
Exact Mass312.12
IUPAC NameN-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine
SMILESCNc1cccc2cc(C3=NCC(Cn4cncn4)S3)[nH]c12
InChIInChI=1S/C15H16N6S/c1-16-12-4-2-3-10-5-13(20-14(10)12)15-18-6-11(22-15)7-21-9-17-8-19-21/h2-5,8-9,11,16,20H,6-7H2,1H3
InChIKeyCOEBXDQAOOIVDG-UHFFFAOYSA-N
XLogP2.36
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?
The IUPAC name of N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine (CID 67766172) is N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine.
What is the SMILES notation for N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?
The canonical SMILES for N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine is CNc1cccc2cc(C3=NCC(Cn4cncn4)S3)[nH]c12.
What is the InChIKey of N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?
The InChIKey is COEBXDQAOOIVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6S/c1-16-12-4-2-3-10-5-13(20-14(10)12)15-18-6-11(22-15)7-21-9-17-8-19-21/h2-5,8-9,11,16,20H,6-7H2,1H3.
What are the key properties of N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine?
N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine has a molecular weight of 312.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-4,5-dihydro-1,3-thiazol-2-yl]-1H-indol-7-amine is sourced from PubChem (CID 67766172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).