1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole

C16H25N5 — CID 97446035

IUPAC1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole
SMILESCc1cnn([C@@H](C)c2nc(CC3CC3)nn2C(C)(C)C)c1
InChIInChI=1S/C16H25N5/c1-11-9-17-20(10-11)12(2)15-18-14(8-13-6-7-13)19-21(15)16(3,4)5/h9-10,12-13H,6-8H2,1-5H3/t12-/m0/s1
InChIKeyMNAXNQKDVGTMEC-LBPRGKRZSA-N
MW287.41 g/mol
LogP3.10
Rot. Bonds4

About 1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole

1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole (PubChem CID 97446035) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole
PubChem CID97446035
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole
SMILESCc1cnn([C@@H](C)c2nc(CC3CC3)nn2C(C)(C)C)c1
InChIInChI=1S/C16H25N5/c1-11-9-17-20(10-11)12(2)15-18-14(8-13-6-7-13)19-21(15)16(3,4)5/h9-10,12-13H,6-8H2,1-5H3/t12-/m0/s1
InChIKeyMNAXNQKDVGTMEC-LBPRGKRZSA-N
XLogP3.10
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole (CID 97446035) is 1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole is Cc1cnn([C@@H](C)c2nc(CC3CC3)nn2C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole?
The InChIKey is MNAXNQKDVGTMEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N5/c1-11-9-17-20(10-11)12(2)15-18-14(8-13-6-7-13)19-21(15)16(3,4)5/h9-10,12-13H,6-8H2,1-5H3/t12-/m0/s1.
What are the key properties of 1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole?
1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole has a molecular weight of 287.41 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(cyclopropylmethyl)-5-[(1S)-1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 97446035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).