N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

C16H20N6S — CID 167900362

IUPACN-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cnnn2Cc2ccccc2)s1
InChIInChI=1S/C16H20N6S/c1-12(2)8-15-19-20-16(23-15)17-9-14-10-18-21-22(14)11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,17,20)
InChIKeySQBKESSLDJTLTL-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.99
Rot. Bonds7

About N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 167900362) has the molecular formula C16H20N6S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID167900362
Molecular FormulaC16H20N6S
Molecular Weight328.44 g/mol
Exact Mass328.15
IUPAC NameN-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)Cc1nnc(NCc2cnnn2Cc2ccccc2)s1
InChIInChI=1S/C16H20N6S/c1-12(2)8-15-19-20-16(23-15)17-9-14-10-18-21-22(14)11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,17,20)
InChIKeySQBKESSLDJTLTL-UHFFFAOYSA-N
XLogP2.99
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-chlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103926045
N-(isoquinolin-4-ylmethyl)-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 103934047
N-[(2,3-dichlorophenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260574
5-(2-methylpropyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-amine
CID 106260097
N-[(3-chloro-4-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260519
1-benzyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 17473060
5-(2-methylpropyl)-N-[(3,4,5-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 103934075
6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]pyridin-3-ol
CID 106260766
4-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]benzene-1,2,3-triol
CID 106260111
N-[(3-bromothiophen-2-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 104739552
N-[(4-chloro-2-methylphenyl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106261154
2-methyl-6-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenol
CID 106260333

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 167900362) is N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is CC(C)Cc1nnc(NCc2cnnn2Cc2ccccc2)s1.
What is the InChIKey of N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is SQBKESSLDJTLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S/c1-12(2)8-15-19-20-16(23-15)17-9-14-10-18-21-22(14)11-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,17,20).
What are the key properties of N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 328.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzyltriazol-4-yl)methyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 167900362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).