N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine

C14H19ClN4S — CID 86772945

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESCC(C)c1nnc2n1CC(NCc1ccc(Cl)s1)CC2
InChIInChI=1S/C14H19ClN4S/c1-9(2)14-18-17-13-6-3-10(8-19(13)14)16-7-11-4-5-12(15)20-11/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeyNGPUWDTXOVMPLM-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.22
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine

N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine (PubChem CID 86772945) has the molecular formula C14H19ClN4S and a molecular weight of 310.85 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
PubChem CID86772945
Molecular FormulaC14H19ClN4S
Molecular Weight310.85 g/mol
Exact Mass310.10
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine
SMILESCC(C)c1nnc2n1CC(NCc1ccc(Cl)s1)CC2
InChIInChI=1S/C14H19ClN4S/c1-9(2)14-18-17-13-6-3-10(8-19(13)14)16-7-11-4-5-12(15)20-11/h4-5,9-10,16H,3,6-8H2,1-2H3
InChIKeyNGPUWDTXOVMPLM-UHFFFAOYSA-N
XLogP3.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine (CID 86772945) is N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine is CC(C)c1nnc2n1CC(NCc1ccc(Cl)s1)CC2.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
The InChIKey is NGPUWDTXOVMPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4S/c1-9(2)14-18-17-13-6-3-10(8-19(13)14)16-7-11-4-5-12(15)20-11/h4-5,9-10,16H,3,6-8H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine?
N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine has a molecular weight of 310.85 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-amine is sourced from PubChem (CID 86772945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).