N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine

C12H18N6S — CID 63814528

IUPACN-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine
SMILESCc1nc(Sc2c(CNC3CC3)c(C)nn2C)n[nH]1
InChIInChI=1S/C12H18N6S/c1-7-10(6-13-9-4-5-9)11(18(3)17-7)19-12-14-8(2)15-16-12/h9,13H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyRZYLEMWSJFCIQS-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.56
Rot. Bonds5

About N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine

N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine (PubChem CID 63814528) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine
PubChem CID63814528
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC NameN-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine
SMILESCc1nc(Sc2c(CNC3CC3)c(C)nn2C)n[nH]1
InChIInChI=1S/C12H18N6S/c1-7-10(6-13-9-4-5-9)11(18(3)17-7)19-12-14-8(2)15-16-12/h9,13H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyRZYLEMWSJFCIQS-UHFFFAOYSA-N
XLogP1.56
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine (CID 63814528) is N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine is Cc1nc(Sc2c(CNC3CC3)c(C)nn2C)n[nH]1.
What is the InChIKey of N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine?
The InChIKey is RZYLEMWSJFCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-7-10(6-13-9-4-5-9)11(18(3)17-7)19-12-14-8(2)15-16-12/h9,13H,4-6H2,1-3H3,(H,14,15,16).
What are the key properties of N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine?
N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine has a molecular weight of 278.38 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 63814528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).